Project: MoS2 GAAFET Simulation

Simulation of MoS2 GAAFET gas sensors using QuantumATK

Worked under Prof Navneet Gupta, from April 2022 - Feb 2023

I used QuantumATK VNL to build MoS2 nanotubes and

• Ran DFT calculations to estimate its Bandstructure and Density of States
• Compared MoS2 nanotubes’ Bandstructures with and without the adsorbed NH3 atoms
• Ran an NEGF calculation to estimate the transmission spectra, and hence the IV characteristics of the plain GAAFET configuration

As a part of the project, I studied the fundamentals of DFT and NEGF calculations, and applied them to the MoS2 GAAFET system. We tinkered with the pseudopotential and exchange correlation choices and parameters such as the density mesh cutoff and k-points, and observed how our results vary. I worked with (14,0) nanotubes, and have matched parameters such as the bandgap with the literature.

My tenure on the project ended as of Feb 2023. The lab continues to run IV characteristic and device density of states calculations for the devices with and without the adsorbed NH3 atom.