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Electronic and optical properties of Cr / Cl co-doped in single-layer MoS2: A first principles study
Solid State Sciences ( IF 3.5 ) Pub Date : 2024-01-09 , DOI: 10.1016/j.solidstatesciences.2023.107415 Wangyang Ding , Dan Liu , Yalin Yao , Yingnuan Wang
更新日期：2024-01-09
Solid State Sciences ( IF 3.5 ) Pub Date : 2024-01-09 , DOI: 10.1016/j.solidstatesciences.2023.107415 Wangyang Ding , Dan Liu , Yalin Yao , Yingnuan Wang
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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.
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