Abstract:
2D MoS 2 has been identified as a potential material for optoelectronic, energy, and environmental
applications. However, in pristine form its performance in the identified areas is lackluster and requires further
bandgap optimizations. It has been shown that non-metallic light atoms when introduced in 2D MoS 2 can modify
its electronic properties. In this work, we use density functional theory to study the effects of light atom dopants
on structural and electronic properties of 2D MoS 2 . It is found that O, Cl, P, and Se dopants can be introduced in
2D MoS 2 on S substitutional site under non-equilibrium growth conditions. It is noted that O and Cl substitutional
dopants on S site induce bandgap narrowing while P and Se induce bandgap broadening of 2D MoS2 . While
co-dopants Cl-P, O-P, and O-Se induce bandgap reduction while Cl-Se broaden the bandgap. Therefore, with
proper dopant dosage, bandgap and electron carrier concentrations can be effectively moderated to suit various
applications