First Principle Study of MoS2 adsorbed Transition Metal for Sensing NH3 and CH4

Computational study of MoS2 sensing material with adsorbed transition metal (Cu/Co/Fe/Mn/V) was studied. The first principle study was performed based on density function theory (DFT) to study properties such as bandstructure, the density of states (DOS), and effective mass using the Quantum ATK tool. We used Ammonia (NH
3
) and Methane (CH
4
) as sensing gas and found, among all the material MoS
2
-Fe has the highest DOS 707 (eV)
^-1
at 1.4 eV when NH3 sensing gas is added, which indicated it is better sensing material for NH3 and has the highest number of states available for occupancy. From the calculation of bandgap, it is found that MoS
2
varies the most when NH
3
sensing gas is added from 1.6 eV to 0.36 eV making it a good material for sensors. We also calculated the effective mass of MoS
2
with adsorbed TM and found that the effective mass of the material increases more when NH
3
gas is added.