Ab-initio and experimental studies for the electronic and optical response of Zn-MoS2 thin films

Progress of transition metal dichalcogenides for next-generation nano-photonic applications with high mobility and absorption is the main challenge in recent times. Herein, we present the first principle calculations and experimental investigations of pure and Zn incorporated MoS2 thin films. Density Functional based calculations were performed using full-potential linearized plane wave method with generalized gradient approximation as an exchange and correlation function. Pure and Zn doped MoS2 thin films were also synthesized using DC magnetron sputtering to study morphological and optical properties. A strong correlation between the electronic and optical parameters was found in the outcomes of the simulation and experimental studies. The band structure plots show significant changes in band gap values and localization of orbitals. The absorption coefficient and real epsilon were found to increase in visible regime with the incorporation of Zn reveal the practicability of these thin films for optoelectronic and dielectric applications.