Electronic and optical properties of S vacancy and Br and I doped monolayer MoS2: A first-principle study.

This study investigated the energy band structure (BS), electronic state density, and optical properties of monolayer molybdenum disulfide (ML-MoS 2) with undoped, sulfur vacancy (V S), bromine (Br), and iodine (I) doped MoS 2 systems using the first-principle approach based on density functional theory (DFT). Our results show that compared to undoped MoS 2 system, Br, and I doped MoS 2 systems induced lattice distortions. In addition, and the bandgap widths was reduced in V S , Br, and I doped systems, thereby effectively suppressing the compounding of electron–hole pairs. Moreover, the recombination rate of electron–hole pairs was reduced, which in turn increased the mobility of electrons transferred from the valence band (VB) to the conduction band (CB). Moreover, the V S and Br doped systems exhibited superior optical properties compared to undoped MoS 2 system. Notably, the V S system exhibited the best optical properties, thereby demonstrating the strongest polarization capability. Our findings pave the way for realizing electronic devices and photocatalytic materials on MoS 2 nanostructures. [Display omitted] • Lattice distortion of monolayer MoS 2 by the introduction of V S , Br, and I doping elements. • The introduction of V S and Br doping element enhances the electron mobility of monolayer MoS 2. • The introduction of V S and Br doping element enhances the utilization of monolayer MoS 2 for infrared and visible light. [ABSTRACT FROM AUTHOR]