empirical pseudopotential-based calculation of electronic...
TRANSCRIPT
![Page 1: Empirical Pseudopotential-Based Calculation of Electronic ...in4.iue.tuwien.ac.at/pdfs/iwce/iwce16_2013/MassimoFischetti.pdf · IWCE-16, June 2013 3 Outline Electronic structure Born-Oppenheimer](https://reader030.vdocuments.site/reader030/viewer/2022011817/5e80997f69390668f01b3a44/html5/thumbnails/1.jpg)
IWCE-16, June 2013
UT DALLAS Erik Jonsson School of Engineering & Computer Science
Scaling FETs to (beyond?) 10 nm:
From Semiclassical to Quantum Transport Models
Max Fischetti Department of Materials Science and Engineering
University of Texas at Dallas
Thanks to Shela Aboud (Stanford), Jiseok Kim, Zhun-Yong Ong,
Bo Fu (Samsung), Sudarshan Narayanan (Globalfoundries), Cathy Sachs
Empirical Pseudopotential-Based Calculation of
Electronic Structure and Transport in Nanostructures
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IWCE-16, June 2013 2
Preamble
A changing environment
From “homogeneous” (mostly Si/SiO2) to “heterogeneous” devices (SiGe, high-κ,
Fins, III-Vs, graphene, dichalcogenides, phase/changing, spin/magnetic,…)
From “narrow” (logic&telecom) to “diverse” applications (sensing, optical, energy
storage/harvesting, bio-sensing, low-power, wearable, …)
From big… • Cold electrons mobility, effective mass
• Bulk materials known atomic and electronic structure
• Big devices semiclassical transport
… to small (UTBs, Fins, NWs, GNRs, CNTs,..): • Quasi-ballistic, hot electrons full electronic structure
• Nanostructures unknown atomic and electronic structure, quantum confinement
• Small devices quantum transport (at least in principle…)
Why empirical pseudopotentials? “Tunable” to experimental data (as compared to “ab initio”, self-consistent
pseudopotentials)
Flexibility and physical accuracy of the plane-wave basis (as compared to
LCAO/TB… wavefunctions!)
Electron transport more cumbersome than TBs, but still manageable compared
to DFT
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Outline
Electronic structure Born-Oppenheimer and single-electron approximations
The concept of pseudopotential (self-consistent and empirical)
DFT vs. EPs
EPs for nanostructures (supercells) and examples: thin films, hetero-layers,
graphene, nanowires, nanotubes
Scattering Electron-phonon interaction
• DFT vs. rigid-ion approximation (bulk Si, thin Si films, graphene)
• Scattering rates
Interface and line-edge roughness (Si films, graphene nanoribbons)
Transport Semiclassical:
• Low-field (mobility) and high-field (MC) properties (Si thin films, graphene, NWs,
AGNRs)
Quantum-ballistic: • Transport equation
• Open boundary conditions
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IWCE-16, June 2013 4
Outline
Electronic structure Born-Oppenheimer and single-electron approximations
The concept of pseudopotential (self-consistent and empirical)
DFT vs. EPs
EPs for nanostructures (supercells) and examples: thin films, hetero-layers,
graphene, nanowires, nanotubes
Scattering Electron-phonon interaction
• DFT vs. rigid-ion approximation (bulk Si, thin Si films, graphene)
• Scattering rates
Interface and line-edge roughness (Si films, graphene nanoribbons)
Transport Semiclassical:
• Low-field (mobility) and high-field (MC) properties (Si thin films, graphene, NWs,
AGNRs)
Quantum-ballistic: • Transport equation
• Open boundary conditions
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Electronic structure: Adiabatic approximation
Full crystal Hamiltonian:
Born-Oppenheimer (adiabatic) approximation:
with wavefunction and lattice and electron Hamiltonians:
ignoring “coupling” term
of negligible magnitude:
m/Mα
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IWCE-16, June 2013 6
Electronic structure: Single-electron approximation
Full electron wave equation:
Assume:
Take care of anti-symmetrization (exchange) in steps…
1. Hartree: “mean field” due to all other electrons:
2. Hartree-Fock: Add exchange term to lower repulsive electron-electron energy:
ignoring “coupling” term
of negligible magnitude
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IWCE-16, June 2013 7
Electronic structure: Kohn-Sham density functional
3. Local exchange & correlation (Kohn-Sham, LDA) as in homogeneous
electron gas, good for ground state only (Hohenberg-Kohn and Kohn-Sham theorems):
(Vlat(r) includes also the Hartree term).
4. Additional schemes (GGA, meta-GGA, hybrid, DFT+U, GW corrections) to improve the
“band-gap problem”
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IWCE-16, June 2013 8
Electronic structure: Plane-wave methods and pseudopotentials
Single-electron Schrödinger equation:
with Bloch wavefunction
Matrix form:
with lattice potential:
Eigen-system too large (≈106, ionic potential too “steep” in the core), replace lattice potential
with ionic “pseudo”potentials
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Self-consistent (“first-principles”, “ab initio”) pseudopotentials
“Exact” wavefunction and potential outside core
“Node-less” wavefunction and singularity-free model/pseudo-potential inside core
Match radial derivatives at cutoff radius
Two approaches:
Orthogonalize valence wavefunction to core states, replace wavefunction with pseudo-wavefunction in
the core (nonlocal pseudopotential from OPW, Harrison)
“Model” potentials (Animalu, Heine,…)
Now a “zoo” of pseudopotentials: Norm-conserving (Hamann-Schlüter-Chiang), super-soft
(Vanderbilt), PAW (Blöchl ),… generated starting from Hartree-Fock or DFT for isolated atoms
From D. Vanderbilt (2006)
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IWCE-16, June 2013
Empirical forms fitted to experimental data (DoS via electron-reflectance, gaps and symmetry
points, experimental information about bands, etc.)
Various forms:
Si, Ge (Friedel, Hybertsen, Schlüter):
III-V (Zunger et al.):
Hydrogen (Zunger, Kurokawa):
10
Empirical pseudopotentials
One possible form of an empirical
pseudopotential for Si
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IWCE-16, June 2013 11
DFT vs. Empirical pseudopotentials vs. ETB
DFT:
“Transferable” pseudopotentials: The valence charge shifts with changing atomic
environment
Determination of the atomic structure now available and reliable
Phonon dispersion, stability (ab initio thermodynamics), reactivity
“Band-gap” problem (ground-state theory only)
Limited to 100-1000 atoms
Problems with long-range forces and strongly correlated systems
EPs:
Calibrated to experimental information, gaps and masses reliable for transport ‘by
definition’
Million-atom systems (InAs pyramid-shape quantum dots with spectral-folding and FFT,
Zunger)
Non transferable pseudopotentials
Not predictive, no atomic relaxation
Empirical Tight-binding
Eigenvalue problem of a smaller rank
Scales with number of atoms, not cell size
No information about radial part of electron wavefunctions
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IWCE-16, June 2013 12
Empirical pseudopotentials: Bulk Si
← fcc unit and primitive cell
← fcc Brillouin Zones
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IWCE-16, June 2013 13
EPs and nanostructures: Supercells
Enlarge the cell beyond the WS primitive cell→ supercell
Assume a `fake’ periodicity with supercells ‘sufficiently’ far apart
Computational burden: Larger a, smaller π/a, more G-vectors (e.g., 14,000 for [111] Si NW)
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Eigenvalue problem:
External potential for 2DEG and 1DEG:
14
EPs and nanostructures: Supercells
Lattice (ions) potential
External potential
2DEG supercells (thin films,
hetero-layers, graphene)
1DEG supercells (NWs,
GNRs, CNTs)
Note: So far structure periodic in all directions, extensions available (open bc)
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2DEG Supercell: Si thin films
(Pseudopotentials from
Zunger’s group)
← Squared wavefunctions
averaged over cell
↑ Band-structure and DOS
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2DEG Supercell: III-V hetero-layers/channels
InGaAs/InP/AlInAs
hetero-channel
← Band structure: Flat-band (center)
n-channel (left)
p-channel (right)
(Pseudopotentials from
Zunger’s group)
← Squared CB and VB wavefunctions: Flat-band (center) n-channel (left) p-channel (right)
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IWCE-16, June 2013 17
Si thin films/III-V hetero-layers: Some virtues of the EPs
(Pseudopotentials from Zunger’s group)
Thin Si bodies:
Complicated structure
of primed subbands
III-Vs:
Wavefunction matching,
effective mass in
hetero-channels, etc.
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IWCE-16, June 2013 18
2DEG Supercell: Graphene and the Dirac points K, K’
From C. Schönberg (2000) From C.-H. Park et al., Nature (2008)
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IWCE-16, June 2013 19
Local pseudopotentials from Kurokawa et al., PRB 61 12616 (2000) (calibrated to diamond and
trans-polyacetylene) and Mayer, Carbon 42, 2057 (2004) (single-electron, calibrated to graphene)
Problem(?): π* and σ*
singlets at excessively low
energy? It matters in CNTs.
2DEG Supercell: Graphene
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IWCE-16, June 2013 20
From Nehari et al., SSE (2006)
1DEG Supercell: Si Nanowires
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← Ballistic conductance in square-section 1.5 nm Si NWs:
[100] best, [110]/[111] (e/h) worst
← Band structure of square-section 1.5 nm
Si NWs: [111] indirect-gap
(Scheel et al., Phys. Stat.
Sol. (2005))
1DEG Supercell: Si nanowires
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IWCE-16, June 2013 22
Conduction-band wavefunctions at Γ, 2 nm diameter circular cross-section Si NW
1DEG Supercell: Si nanowires
Atom position in 1 nm and 2nm diameter circular cross-section Si NW
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Atomic relaxation: 2 nm cylindrical [100] Si nanowires
Initial Final DFT (VASP)
converged coordinates
Results by S. Aboud
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1 nm Si NW: DFT vs. EPs, relaxed vs. unrelaxed
kz (p/a0)
EN
ER
GY
[eV
]
Si[100] DFT
D=1.00 nm
Ef=-2.64eV
kz (p/a0) E
NE
RG
Y [
eV
]
Si[100] DFT
D=1.00 nm
Ef=-2.71eV
Relaxed Unrelaxed
Some differences due to atomic relaxation and pseudopotentials (~50-50)
DFT gap not too different: Quantum confinement dominates
DFT results by S. Aboud
24
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Si NW: Band-gap vs. diameter and strain
Band-gap in good agreement with experiments
Direct (solid symbols)/indirect (open symbols) transition with strain
25
EP results by J. Kim
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1DEG Supercell: Graphene nanoribbons
Band-gap depends
on width Na
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←Band-gap for AGNRs: correct ordering (Son et al., PRL (2006)), smaller than GGA-corrected DFT. Due to aromaticity (Clar resonances), NOT edge-strain!
Problem: → Non-magnetic state only, no gap for ZGNRs (Yang et al., PRL (2007))
1DEG supercell: Graphene nanoribbons
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IWCE-16, June 2013 28
Band structure of AGNRs: DFT vs. EPs
Qualitatively similar, gap almost identical, similar masses
Similar trend, same oscillatory behavior of gap, EPs fail (as also LDA) for the narrowest
ribbons (DFT+GW yields 2x larger gaps – Yang et al., PRL 2007)
DFT results by S. Aboud
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Armchair Nanoribbons (AGNRs)
•Edges modify the aromaticity patterns (Clar sextets) which opens up a gap at the Dirac points
•Bandgap scales with inverse of width: Eg(3p+1)>Eg(3p)>Eg(3p+2)
wA
Periodic cell
~5 Å
NA=3p+1
NA=3p
NA=3p+2
Eg (
eV
) wA (nm)
DFT - relaxed
EP – unrelaxed
…
1
2
3
4
5
6
10-AGNR
NA
“Claromaticity” Dependent Band Gap
Courtesy S. Aboud
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sp2 Aromaticity - Clar Sextets
+ + + =
Clar Sextet
Infinite Graphene Sheet
NA=3p NA=3p+1 NA=3p+2
. . .
1 Clar Structure 2 Clar Structure n Clar Structure
Nanoribbons
-1.0
0.25
0.29
-0.17
0.29
0.25
-1.0
-0.97
0.05
0.05
0.30
-0.1 -0.1
0.30
0.07
-0.92
-0.92
-0.97
0.05
0.05
0.25
0.25
0.11
0.11
Courtesy S. Aboud
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Spatial Electron Localization
NA=3p NA=3p+1 NA=3p+2
Nanoribbons
I(x,y,z 0.2nm,U) (x,y,z 0.2nm)
2
f ( f ) f ( f eU )
Infinite Graphene Sheet
Tersoff-Hamann Approximation
J. Tersoff, D.R. Hamann, PRB 1985, 31, 805
Courtesy S. Aboud
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1DEG Supercell: Carbon nanotubes
Zigzag/Armchair circumferences or general (n,m) chirality:
Cn = na1+ma2
Metallic for n-m=3p
From C. Schönberg (2000) From K. Ghosh, Stanford (2005)
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Real-space calculations
by Zhang and Polizzi
(SPIKE/FEAST) →
Problem(?): (n,0) CNTs
metallic for n<10 due to π*
and σ*-singlet curvature- Induced hybridization (Gulseren et al., PRB (2002))
1DEG Supercell: Carbon nanotubes
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IWCE-16, June 2013 34
Conduction band wavefunctions at Γ,
metallic armchair (5,5) CNT
2D Supercell: Carbon nanotubes
Conduction band wavefunctions at Γ,
semiconducting zigzag (13,0) CNT
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Outline
Electronic structure Born-Oppenheimer and single-electron approximations
The concept of pseudopotential (self-consistent and empirical)
DFT vs. EPs
EPs for nanostructures (supercells) and examples: thin films, hetero-layers,
graphene, nanowires, nanotubes
Scattering Electron-phonon interaction
• DFT vs. rigid-ion approximation (bulk Si, thin Si films, graphene)
• Scattering rates
Interface and line-edge roughness (Si films, graphene nanoribbons)
Transport Semiclassical:
• Low-field (mobility) and high-field (MC) properties (Si thin films, graphene, NWs,
AGNRs)
Quantum-ballistic: • Transport equation
• Open boundary conditions
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IWCE-16, June 2013 36
Electron-phonon Hamiltonian
Interaction Hamiltonian:
Lattice (pseudo)potential can be self-consistent (DFT), empirical, model potential (TB),…
Rigid-(pseudo)ion approximation:
Interaction Hamiltonian (rigid-pseudo-ion, Cardona’s group for III-Vs, Yoder for Si, …):
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IWCE-16, June 2013 37
Electron-phonon scattering in bulk Si
MVF and Higman, 1991
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IWCE-16, June 2013 38
Rigid-ion electron-phonon scattering in graphene: Matrix element
Matrix element:
with
Exact expression (too time consuming):
Normal processes (no Umklapp) only:
No in-plane Umklapp:
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IWCE-16, June 2013 39
Electron-phonon scattering in graphene: Phonon spectra
From “Born-van Kármán” method
Atomic force constants from fit to experiments or DFT (Falkovsky, Phys. Lett. A (2008); Zimmermann et al., PRB (2008)).
Include 4th nearest neighbor interactions
No Kohn anomalies! Cannot get them without
self-consistency (Born-Oppenheimer also questionable) Courtesy C. Sachs
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IWCE-16, June 2013 40
Rigid-ion el-phonon scattering in graphene: Matrix elements
Deformation potentials for initial state at the K-point as a function of phonon wavevector in the
BZ (dynamic zero-T screening, Wunsch et al., New J. Phys., 2006)
Borysenko et al., Phys. Rev. (2010),
DFT (Quantum Espresso) results for
matrix elements
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IWCE-16, June 2013 41
Rigid-ion el-phonon scattering in graphene: Matrix elements
Deformation potentials for initial state at the K-point as a function of phonon wavevector in the
BZ (dynamic zero-T screening, Wunsch et al., New J. Phys., 2006)
Borysenko et al., Phys. Rev. (2010),
DFT (Quantum Espresso) results for
matrix elements
qy
(2p
/a)
qy
(2p
/a)
qx (2p/a) -0.5 0.0 0.5
0.25
0.0
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IWCE-16, June 2013 42
Rigid-ion el-phonon scattering in graphene: Scattering rates
Total rates by mode (only in-plane Umklapp processes included):
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IWCE-16, June 2013
Rigid-ion el-phonon scattering in graphene: Scattering rates
Overall comparison EP/rigid-(pseudo)ion vs. DFT:
Borysenko et al., Phys. Rev. B 81, 121412
(2010): Full DFT from Quantum Espresso
Rigid-ion
43
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IWCE-16, June 2013
Rigid-ion el-phonon scattering rates: Screening
Effect of dynamic screening (Wunsch et al., New J. Phys. Rev. 8, 318 (2006))
Rigid-ion
44
RPA polarizability:
Screened matrix element (T=0 K):
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IWCE-16, June 2013
Deformation Potential Scattering
Rigid-Ion Fitted Deformation Potentials
Dac=12.3eV
Dac=0.8eV
(DtK)op=5.1x108 eV/cm
(DtK)op=3.5x108 eV/cm
Courtesy S. Aboud
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IWCE-16, June 2013 46
Roughness-induced scattering
Two approaches to roughness scattering:
Macroscopic (Ando): Assume “barrier potential’, perturb wavefunctions
• Pros: Ensemble average ‘on the fly’, qualitatively correct
• Cons: Effective mass, a bit ad hoc
Microscopic/atomistic: Add/remove atoms/assume a particular geometric
configuration
• Pros: Microscopically/geometrically correct
• Cons: Need “expensive” ensemble average over many configurations
New approach: Merge the two perspectives:
Use EPs to shift/add/remove atoms and obtain “scattering” (pseudo)potential
Normalize the scattering potential by actual “displacement”
Calculate scattering rate with a statistically averaged roughness power spectrum
Note: Prange-Nee terms only, no Coulomb effects… yet…
MVF and S. Narayanan, JAP 2011
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IWCE-16, June 2013 47
Pseudopotential-based SR/LER Scattering
Combine atomistic/configurational approach with macroscopic (Ando’s barrier
potential) approach: SR Hamiltonian for (pseudo)atomic shift :
SR Hamiltonian for insertion/deletion of atomic lines:
Matrix elements for UTBs, cylindrical NWs, AGNRs:
Expected results for Si UTBs and cylindrical NWs
Huge LER scattering rate for AGNRs due to chirality-dependence of the gap
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IWCE-16, June 2013 48
SR Scattering: Si UTBs
Gap vs. thickness
Squared wavefunctions
and SR potential
←
→
1. Uniform atomic shift (correlated):
2. Add/delete atoms (un- and anti-correlated)
3. rms roughness:
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IWCE-16, June 2013 49
SR Scattering: cylindrical Si NWs
Radial wavefunctions of various angular momentum, radial pseudopotential and SR potential
Gap vs. thickness
1. Atomic shift in radial direction
2. Decompose scattering potential and wavefunctions into angular-momentum components
3. rms roughness:
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IWCE-16, June 2013 50
LER Scattering: AGNRs
Squared wavefunctions and SR potential
Gap vs. thickness
1. Add/delete atomic lines at left/right edges
2. rms roughness:
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IWCE-16, June 2013 51
SR and LER Scattering: Matrix elements
Si UTB → ← Si NWs
Field dependence
Thickness dependence
Radius dependence
Width/chirality dependence
→
← AGNRs
Note scale!
Due to chirality dependence of the gap
Beyond perturbation theory (1st Born approximation)
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IWCE-16, June 2013 52
SR/LER Scattering: Huge for AGNRs!
Si UTB
Note scale!
Due to chirality dependence of the gap
Beyond perturbation theory (Born but mainly transport!)
Low LER-limited mobility (~ 1-10 cm2/Vs) expected
↑
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IWCE-16, June 2013 53
LER scattering in AGNRs: “Aromaticity” dependence and magnitude
Smooth bandgap dependence on thickness of Si films (left) and NWs (not shown)
Chirality-dependent gap for AGNRs (DFT, EP) → large and aromaticity-dependent
dE/dW
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IWCE-16, June 2013 54
Outline
Electronic structure Born-Oppenheimer and single-electron approximations
The concept of pseudopotential (self-consistent and empirical)
DFT vs. EPs
EPs for nanostructures (supercells) and examples: thin films, hetero-layers,
graphene, nanowires, nanotubes
Scattering Electron-phonon interaction
• DFT vs. rigid-ion approximation (bulk Si, thin Si films, graphene)
• Scattering rates
Interface and line-edge roughness (Si films, graphene nanoribbons)
Transport Semiclassical:
• Low-field (mobility) and high-field (MC) properties (Si thin films, graphene, NWs,
AGNRs)
Quantum-ballistic: • Transport equation
• Open boundary conditions
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IWCE-16, June 2013
A very interesting trip (Kohn&Luttinger; Argyres; Price): From Liouville-von Neumann to
Boltzmann:
Low-field mobility (from a linearization of the Boltzmann transport equation):
with momentum relaxation rate (2DEG):
High-field (Monte Carlo or direct solution)
55
Semiclassical Transport: Mobility and MC
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IWCE-16, June 2013 56
Semiclassical (MC) Transport: The Boltzmann equation
Courtesy S. Laux
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IWCE-16, June 2013 57
Semiclassical (MC) Transport in Si UTBs
Scattering rates for 1D
supercells. Overlap factors
main numerical issue.
El-phonon scattering rate, self-consistent potential Velocity-field characteristics (K-dependent or independent wavefunctions)
Small saturated velocity
due to broken parity
Low saturated velocity (6x106cm/s) unexplained
so far
Due to dispersion in primed valleys
→
←
Empirical deformation
potentials
EPs and rigid ion
Courtesy S. Narayanan
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IWCE-16, June 2013
Electron mobility graphene
From MC evaluation of diffusion constant D and μ=(dn/dEF)(e/n)D (Zebrev, Intech 2011)
Density and field dependence: Stronger ns-dependence than total scattering rates, screening
of momentum-relaxation time more effective for zone-edge modes (~100-120 meV ~ ħωP)
58
Courtesy S. Narayanan
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IWCE-16, June 2013
Drift-velocity vs. field Negative differential mobility? Deviation from linear E-k dispersion? Some do (full-band: Betti, Pisa; Akturk, Maryland), some don’t (Shishir, ASU; Bresciani, Udine)
Density dependence: Crossover at small fields (~101-to-102 V/cm), screening vs. nonlinearity of
E-k dispersion
59
Theoretical results by Sudarshan
Narayanan (UT-Dallas PhD Thesis)
Experimental results by Dorgan et al.,
APL 2010, graphene-on-SiO2
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IWCE-16, June 2013
Importance of the Band Structure
Electric Field (V/cm)
300K
300K
1.0
0.8
0.6
0.4
0.2
0.0
108
107
106
105
Avera
ge E
nerg
y (
eV
) A
vera
ge V
elo
city (
cm
/s)
100 101 102 103 104 105 106
Courtesy S. Aboud
60
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IWCE-16, June 2013
3x3 Si NW: Electron-phonon interaction and mobility
61
EP results by J. Kim
Electron mobility as a function of applied field (non
self-consistent… yet…).
Momentum relaxation rate calculated from
full bands (EPM) and deformation potentials.
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IWCE-16, June 2013
Si NW: Ballistic conductance vs. diameter and strain
62
EP results by J. Kim
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IWCE-16, June 2013
AGNRs: Electron mobility vs. width
“Claromatic” dependence of mobility*
63
Results by Jiseok Kim (unpublished, 2013)
• Uniaxial deformation potentials extracted from DFT, EP bands
• Aromatic dependent deformation potentials :
Δac (3p+2) > Δac (3p+1) >> Δac (3p)
(see also Wang, Chem. Phys. Lett. 533, 74 (2012) and Long et al.,
J. Am. Chem. Soc. 131, 17728 (2009))
*see Aboud’s talk
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IWCE-16, June 2013
Edge termination of AGNRs and LER scattering
Eg(3p+1)>Eg (3p)>Eg (3p+2)
H-terminated AGNR
H2-terminated AGNR
OH-terminated AGNR
Eg(3p)>Eg (3p+2)>Eg (3p+1)
Eg(3p+1)>Eg(3p)>Eg(3p+2)
Atomic lines
Eg (
eV
) E
g (
eV
)
Atomic lines
H-terminated
H2-terminated OH-terminated
64
DFT results by S. Aboud and J. Kim
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IWCE-16, June 2013
Silicane nanoribbons
65
11 aSiNR 8 zSiNR
Need sp3 bonding configuration to minimize edge-effects: Graphane, silicane, germanane… NRs
DFT and ab initio thermodynamics needed to assess stability
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IWCE-16, June 2013
Silicane NRs: EP vs. DFT and atomic relaxation
EPM comparable to DFT except the smaller band-gap in DFT due to band-gap
underestimation of GGA
No significant effect of atomic relaxation
4-zSiNR (1.108 nm) 7-aSiNR (1.152nm)
DFT results (VASP) by J. Kim
66
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IWCE-16, June 2013
Silicane NRs: Relaxation, band-gap and ballistic conductance
67
DE
g (
eV
)
(a)DFTEPs
DFTEPs
m* e (
m0)
m* e (
m0)
Width (nm)
(c)
(b)
Width (nm)
DFT
DFTEPs
EPs
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IWCE-16, June 2013
Silicane NRs: Electron-phonon interaction and mobility
68
Results by J. Kim
Electron mobility as a function of applied field
(non self-consistent… yet…).
Mobility in zSiNRs >> aSiNR
(orientation effect)
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IWCE-16, June 2013 69
Quantum Transport
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IWCE-16, June 2013 70
Quantum Transport
Approaches to handle quantum transport: Ballistic, all equivalent (NEGF with DFT, EPs, TB, etc,), just different basis
Dissipative: • NEGF: Unsolvable in practice (…the Dyson equation… Gordon Baym, ISANN 2011)
• Wigner function: Serious issues with boundary conditions (F. Rossi et al.)
• Density-matrix (Master eqns., Semiconductor Bloch Equations): Same-time Green’s function…
How much information do we lose?
Open boundary conditions: Quantum Transmitting Boundary Method (QTBM, Lent and Kirkner 1990)
Rarely implemented with plane waves and pseudopotentials (Ihm-Choi 1999, DFT)
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IWCE-16, June 2013 71
An open system
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IWCE-16, June 2013 72
Ballistic transport in an open system
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IWCE-16, June 2013 73
A dissipative open system
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IWCE-16, June 2013 74
Scattering: A Monte Carlo Solution
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IWCE-16, June 2013 75
A straight/tapered/dog-bone DG (pseudo)Si FET
Quantum access resistance matters as much as phonon scattering…
Will impurity-scattering change the picture (more reflection/diffraction at dopants)?
Bo Fu-MVF, IWCE (2009)
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IWCE-16, June 2013 76
Impurity scattering: Phase-breaking or not?
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IWCE-16, June 2013 77
DGFET with dopants: Density and potential
Bo Fu-MVF, IWCE (2009)
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IWCE-16, June 2013 78
DGFET with dopants: Current-voltage characteristics
Impurity scattering (purple lines) reduces the effect of ballistic (black
lines) access resistance… as expected(?)
Bo Fu-MVF, IWCE (2009)
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IWCE-16, June 2013 79
Wave equation for arbitrary potential and atomic structure:
Wavefunction:
Supercell + EPs: Open boundary conditions
Main problem: Resolve variations of lattice
(pseudo)potential with z-discretization
Choi and Ihm, Phys. Rev. B 59, 2267 (1999):
transfer-matrix-like method.
For atomically periodic structures assume slow
variation of the external potential (‘envelope’)
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IWCE-16, June 2013 80
Huge (NzxNG)x (NzxNG) block-tridiagonal linear system (Polizzi’s FEAST/SPIKE)
Supercell + Envelope: Open boundary conditions
The ‘usual’ finite-difference discretized Schrödinger equation, but with ‘scalars’
D, T → NG x NG blocks
Supercell+Envelope differential equation for atomically periodic structure:
Wavefunction:
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IWCE-16, June 2013 81
Effective mass (one band, no evanescent waves): The “Frensley” approach:
ψ1 = 1+r , ψN = t
ψ0 = e-ikΔ + (ψ 1-1) eikΔ , ψN = ψN+1 eik’Δ
Σ(L) = [(ħ2/(2m Δ2)] (e-ikΔ -eikΔ) Σ(R) = [(ħ2/(2m Δ2)] eik’Δ
One coefficient (“r”) sufficient to link wavefunction inside to wavefunction in contact
Full-bands need NG coefficients “rG”…. i.e., the full complex band-structure of the
‘contacts’, in principle…
Σ(L) and Σ(R): Left(right)-reservoir/device interaction (i.e., b.c., self-energies)
Must solve an eigenvalue problem of double the rank and non-Hermitian!
…and must invert dense NGxNG matrix to obtain the coefficient rG!
Since ‘far-away’ bands matter exponentially less, invert, instead, ‘rectangular’ matrix relative
to ‘near’ bands (Moore-Penrose pseudo-inverse’)
Supercell + Envelope: Boundary conditions
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IWCE-16, June 2013 82
Quantum transport: Complex bands of a Si NW
Complex bandstructure for bulk Si:
Red: real dispersion
Green: imaginary;
Blue: complex
Complex Band Structure for Si [100] NW,
(110) sides, (1x1) Si, 1 cell vacuum padding
Courtesy Bo Fu (2013)
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IWCE-16, June 2013 83
Quantum transport: A Si NW
Closed system (|Ψ|2 of a certain energy state) Open system (zero bias)
Electron Density in Si [100] nanowire (110) sides,
(1x1x3) Si, 1 “cell” of vacuum padding
Courtesy Bo Fu (2013)
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IWCE-16, June 2013 84
Quantum transport: A Si NW with a potential barrier
Courtesy Bo Fu (2013)
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IWCE-16, June 2013 85
Outline
Electronic structure Born-Oppenheimer and single-electron approximations
The concept of pseudopotential (self-consistent and empirical)
DFT vs. EPs
EPs for nanostructures (supercells) and examples: thin films, hetero-layers,
graphene, nanowires, nanotubes
Scattering Electron-phonon interaction
• DFT vs. rigid-ion approximation (bulk Si, thin Si films, graphene)
• Scattering rates
Interface and line-edge roughness (Si films, graphene nanoribbons)
Transport Semiclassical:
• Low-field (mobility) and high-field (MC) properties (Si thin films, graphene, NWs,
AGNRs)
Quantum-ballistic: • Transport equation
• Open boundary conditions
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IWCE-16, June 2013 86
Additional material
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IWCE-16, June 2013
Exchange-Correlation Energy
Exc[] T[]Ts[] Vee[]VH[]
Exchange-Correlation Energy
Error from using a non-
interacting kinetic energy
Error in using a classical description of
the electron-electron interaction
Exc[] (r)xc ()dr
Exc[] (r)xc (,)dr
Local Density Approximation (LDA)
Generalized Gradient Approximation (GGA)
DFT+U
Meta-GGA Functionals
Hybrid Exchange Functionals
GW Corrections
…
Other flavors:
Courtesy S. Aboud
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IWCE-16, June 2013
Density Functional Theory
Use electron densities instead of the
wavefunctions to determine all the physical
properties (Thomas and Fermi 1927).
(r) i(r)2
i1
Nel
Electron density:
h2
2m2 Vlat(r) +VH (r) VXC (r)
i(r) = ii(r)
E[(r)] = TS[(r)] + d rVlat(r)(r) +1
2dr d r
(r)( r )
r - r EXC [(r)]
Hohenberg-Kohn Theorems (1964):
Kohn-Sham Equations (1965):
KE noninteracting
electrons PE between electrons
and nuclei Hartree PE Everything
else!
1. The ground state energy of a many-particles system is a unique
functional of the particle density.
2. The energy functional has a minimum relative to variations in the
particle density at the ground state density.
Courtesy S. Aboud
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IWCE-16, June 2013
DFT: The Good and The Bad
Geometric and electronic structure
Phonon dispersion – dynamical matrix method, linear response
Stability - ab initio thermodynamics
Adsorption/Absorption/Bonding – electron localization function, density of states,
ab initio thermodynamics
Reactivity
Brønsted Acidity/Basicity (hydrogen donator/acceptor) – bond valence
Lewis Acidity/Basicity (electron-pair acceptor/donator) – workfunction,
Bader charge, density of states
Over estimates binding energies
Underestimates band gaps
Difficulties with long-range interactions
Ground-state theory – no excited states
Problems with strongly correlated systems (e.g., late transition metal oxides,
sulfides)
What DFT can do:
When DFT can fail:
Courtesy S. Aboud
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IWCE-16, June 2013
Phonon Dispersion Calculations
1 D. Alfe , PHON: A program to calculate phonons using the small displacement
method, Computer Physics Communication, 2009.
Ds s (q)2s s
s
us0 0
Ds s (q)2s s 0
slls
sllsuu
U
'
2
',
1. Calculate the force constant matrix with
VASP with the atoms in their equilibrium
position
Ds s (q) 1
M sM s
ls,0 s exp iq Rl l
Small Displacement Method
Dynamical Matrix
2. Diagonalization of the dynamical matrix
done with PHON1 – generates vibrational
frequencies and amplitudes
sl
slslls
ls
ls uu
UF ,
uls: Displacement of ion s in the unit cell l
Force-Constant Matrix
Courtesy S. Aboud
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IWCE-16, June 2013
SiNRs: Ab initio thermodynamics: Stability analysis
Zigzag and Armchair edge free energy:
1.5
1
0.5
0
-0.5
-1
-1.5 -2 -1.5 -1 -0.5 0
(eV
/Å)
mH - mHmax
(eV)
100 K
300 K
600 K 10-25 10-20 10-15 10-10 10-5 100
100 10-10 10-40 10-50 10-60 10-30 10-20
10-160 10-120 10-80 10-40 100
10-30
7-aSiNR
4-zSiNR
Silicane sheets stable only at very low partial
pressures of hydrogen, predicted to break
into ribbons under ambient conditions
Edge free-energy not significantly influenced
by the ribbon width
Armchair edge ribbons only slightly more
favorable (compared to graphene in which
zigzag edges are significantly more unstable)
g edge =1
2LGSNR -NSimSi -NHmH[ ]
22
)(
2
1H
HSisheet
SiHSiSNRedge
NNgNG
L
mH (T, p) =1
2mH (T, p) =
1
2EH2
+ mH (T, p0) +kBT
2lnp
p0
æ
è ç
ö
ø ÷
Neglecting the contributions due to the vibration frequency:
JANAF Tables
DFT results (VASP) by J. Kim and S. Aboud
See Aboud’s talk
91
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IWCE-16, June 2013
Si NRs: Electron mobility vs. width
92
Results by J. Kim Mobility in zSiNRs >> aSiNR (orientation effect)
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IWCE-16, June 2013
EPM vs DFT
Good agreement between EPM and DFT EPM : empirical pseudopotential from Kurokawa
DFT : PBE (GGA), Ultrasoft pseudopotential
Sudden jump in effective mass due to the band crossing as the width increases.
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IWCE-16, June 2013
Deformation potential
Uniaxial deformation potentials extracted from DFT.
Vacuum level when equilibrium as an absolute energy reference.
Aromatic dependent deformation potentials : Dac (3p+2) > Dac (3p+1) >> Dac (3p)
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IWCE-16, June 2013
Mobility
Kubo-Greenwood Full band from EPM (exact
subband energies and
wavefunctions).
Explicitly calculating the
overlap integral.
• Effective mass – Effective mass obtained from
EPM and DFT (parabolic
band approximation)
– No overlap integral.
– No subband effect.
Electron-phonon scattering using the deformation potentials
mzz =e C
2pkBT( )1/2me
*3/2
Dac
2mzz =
1
nln(a )
a
å mzz(a )
vs
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IWCE-16, June 2013
Momentum relaxation rate
need to be replaced by new plot
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IWCE-16, June 2013
Aromatic dependence
Aromatic dependent deformation potentials : (3p) > (3p+2) > (3p+1)
Same aromaticity from Kubo-Greenwood and effective mass approximation.
No significant different between EPM and DFT in effective mass approximation.
Electron mobility mostly dominated by the deformation potentials but some contribution from effective mass.