摘要
采用密度泛函理论方法对MoS_(2)完整表面、吸附式掺杂和替换掺杂缺陷MoS_(2)表面(Fe-MoS_(2)、Ir-MoS_(2))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_(z)^(2)、4d_(xz)轨道与Ir原子的5d_(yz)、5d_(z)^(2)、5d_(xz)态密度峰存在不同程度的混合,特别是d_(z)^(2)轨道之间存在明显混合;Fe、Ir金属原子掺杂替换本征表面MoS_(2)的S、Mo原子的计算结果显示,单层MoS_(2)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MoS_(2)的电子结构,激活了替换原子Ir附近Mo的反应活性.
The configuration and electronic structure of MoS_(2) complete surface,adsorptive doping and doping replacement defect MoS_(2) surface(Fe-Mos2,Ir-MoS_(2))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_(z)^(2) and 4d_(xz) orbitals of Mo atoms and the 5d_(yz),5d_(z)^(2) and 5d_(xz) density of states peaks of Ir atoms in the Z direction,especially between d_(z)^(2) orbitals;The calculation results of doping Fe and Ir metal atoms to replace s and Mo atoms on the intrinsic surface MoS_(2) 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 MoS_(2) after doping and replacing S atoms and the reaction activity of Mo near the replacement atom Ir was activated.
作者
肖香珍
银召利
张建伟
胡林峰
XIAO Xiangzhen;YIN Zhaoli;ZHANG Jianwei;HU Linfeng(Experimental Management Center,Henan Institute of Science and Technology,Xinxiang 453003,China;School of Information Engineering,Xinxiang Institute of Engineering,Xinxiang 453007,China)
出处
《河南科技学院学报（自然科学版）》
2022年第2期7-13,共7页
Journal of Henan Institute of Science and Technology(Natural Science Edition)
基金
河南省科技攻关项目(212102110148)。
