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SUPPORTING INFORMATION

Gas Adsorption and Light Interaction Mechanism in

Phosphorene-Based Field-Effect Transistors

Manthila Rajapaksea, George Andersona, Congyan Zhanga, Rajib Musaa, Jackson Walter b, Ming

Yua, Gamini Sumanasekeraa,b, Jacek B. Jasinskib*

a Department of Physics and Astronomy, University of Louisville, Louisville, KY, 40292, USA

b Conn Center for Renewable Energy Research, University of Louisville, Louisville, KY, 40292,

USA

* Corresponding author: E-mail: jacek.jasinski@louisvill.edu, Phone: +1-502-852-6338

Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.This journal is © the Owner Societies 2020

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Figure S1. (left) The band structures of the pristine phosphorene and various gas molecules on the

top of phosphorene, respectively. The dash line is the Fermi level and the red arrows indicate the

direct band gap at the Γ point. (right)The total (TDOS) and partial (PDOS) of the densities of states

of the pristine phosphorene (a) and various gas molecules on the top of phosphorene (b)-(d),

respectively, where the black curves denote the TDOS, the red-dotted curves denote PDOS of

phosphorene, and the green-dashed curves denote the PDOS of gas molecules. The Fermi energy

is shifted to zero.

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Figure S2. (a) Schematic illustration of the optimized structure of phosphorene with its lattice

constants a and c. (b) the electronic band structure (left) and densities of states (right) of the

optimized phosphorene with its direct band gap of 0.82 eV. The blue line represents the fermi level

and the inset is the first Brillouin zone with high symmetry k points.

a

c

Γ X S Γ Y S

Γ X y S

(a) (b)

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(a)

(b)

Figure S3. Relative resistance of phosphorene exposed to yellow (a) and red (b) LEDs, for two

different biasing voltages.

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Figure S4. Curve fitting of the relative resistance ON and OFF response during yellow (top) and

red (bottom) light illumination.