Structural and electronic properties of light atom doped 2D MoS2: Quantum mechanical study

2D MoS₂ 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 MoS₂ 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 MoS₂. It is found that O, Cl, P, and Se dopants can be introduced in 2D MoS₂ 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.