根据第一性原理计算,计算了Mo掺杂单层二硫化铼(ReS2)模型的电子结构和光学性质,和系统的稳定性,键长,电荷差密度,带状结构,光吸收系数,系统稳定性,和反射率进行了分析。计算结果表明,掺杂改变了体系的结构稳定性,随着掺杂浓度的增加而逐渐减小。能带结构和态密度的计算表明,随着掺杂浓度的增加,系统的带隙值不断减小到0,而掺杂位点原子的平均电荷种群随着原子更好的电子丢失能力而不断增加。与本征单层ReS2相比,不同掺杂浓度下的系统反射率峰值在一定波长范围内都有相应程度的红移,如光学性质所证明的。
Based on the first-principles calculations, the electronic structure and optical properties of the Mo-doped monolayer rhenium disulfide (ReS2) model are calculated, and the system stability, bond length, charge difference density, band structure, photoabsorption coefficient, system stability, and reflectivity are analyzed. The calculation results show that doping changes the structural stability of the system, which gradually decreases with an increasing concentration of doping. The calculation of band structure and density of states indicated that the band gap value of the system decreases continuously to 0 with increasing doping concentration, while the average charge population of atoms at doping sites keeps increasing with the better electron-losing ability of atoms. Compared with the intrinsic monolayer ReS2, the peak of systemic reflectivity at different doping concentrations has corresponding degrees of redshift in a certain wavelength range, as demonstrated by the optical properties.