Structural and Electronic Property Analysis of Transition and Alkaline Metal Doped MoS2 Bulk Layers for Photo-Sensor Applications

The influence of transition metal (TM) atoms (Au, Ag, and Cu) and alkaline metal (AM) atoms (Na, Li) doping on the structural and electronic properties of MoS2 bulk layers was studied based on the first-principles of DFT calculations. The density of states (DOS), band structures, and structural parameters of five differently doped MoS2 bulk layers were analyzed. The results show that doping of AM atoms further narrows the bandgap of MoS2 bulk layer than the TM doped atoms. The least bandgap of 0.609eV was observed for Li-MoS2 layer whereas the highest bandgap of 1.42eV for undoped MoS2 was recorded. It can be concluded that in applications of MoS2 based photodiode/phototransistor sensors, doping of AM atoms may prove an effective alternative to conventionally used TM (Au) doped arrays.