【摘要】 采用密度泛函理论方法对MoS₂完整表面、吸附式掺杂和替换掺杂缺陷MoS₂表面（Fe-MoS₂、Ir-MoS₂）的构型、电子结构进行了研究.结果表明：通过比较Fe、Ir原子吸附的吸附能，发现Ir比Fe在表面的吸附性更强,且在Mo原子的上方吸附最强,电子态密度分析说明了在Z方向上，Mo原子的4d_yz、4d_z²、4d_xz轨道与Ir原子的5d_yz、5d_z²、5d_xz态密度峰存在不同程度的混合,特别是d_z²轨道之间存在明显混合;Fe、Ir金属原子掺杂替换本征表面MoS₂的S、Mo原子的计算结果显示,单层MoS₂的S位置更容易被替换形成掺杂体系,S位掺杂体系稳定性强于在Mo位掺杂体系,且电子态密度计算显示掺杂替换S原子后金属Ir有效调控了MoS₂的电子结构,激活了替换原子Ir附近Mo的反应活性.更多还原

【Abstract】 The configuration and electronic structure of MoS₂ complete surface, adsorptive doping and doping replacement defect MoS₂ surface（Fe-Mos2, Ir-MoS₂） were studied by density functional theory. The calculation results show that by comparing the adsorption energy of Fe and Ir atoms, it is found that Ir has stronger adsorption on the surface than Fe, and the adsorption is the strongest above Mo atoms. The electronic density of states analysis shows that there are different degrees of mixing between the 4d_yz, 4d_z² and 4d_xzorbitals of Mo atoms and the 5d_yz, 5d_z² and 5d_xz density of states peaks of Ir atoms in the Z direction, especially between d_Z² orbitals; The calculation results of doping Fe and Ir metal atoms to replace s and Mo atoms on the intrinsic surface MoS₂ show that, the S position of monolayer molybdenum disulfide is easier to be replaced to form a doping system, the stability of S-site doping system is stronger than that of Mo site doping system, and the calculation of electronic density of states shows that metal Ir effectively regulates the electronic structure of MoS₂ after doping and replacing S atoms and the reaction activity of Mo near the replacement atom Ir was activated.更多还原