Abstract
This study aims to investigate the co-doping effect of Cr and Cl in monolayer molybdenum disulfide (MoS2) crystals. Density functional theory (DFT) was used to study the electronic structure and optical properties of the doped material, employing the PBE-GGA calculation method for the exchange-correlation energy. Key factors such as density of states, band structure, dielectric function, photoconductivity, refractive index, and absorptivity were analyzed. The findings indicate that co-doping of Cr and Cl reduces the band gap and introduces impurity energy levels within the band gap, thereby improving the photocatalytic performance.
Full Text
Published Version
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call