| 引用本文格式: Yao Deng-Lang,Huang Ze-Chen,Guo Xiang,Ding Zhao,Wang Yi. First-principles calculation of MoSi2N4 doped with transition metals W、Mn、V and Ti [J]. J. At. Mol. Phys., 2024, 41(6): 066004 (in Chinese) [姚登浪,黄泽琛,郭祥,丁召,王一. 过渡金属W、Mn、V、Ti掺杂二维材料MoSi2N4的第一性原理计算 [J]. 原子与分子物理学报, 2024, 41(6): 066004] |
| |
| 过渡金属W、Mn、V、Ti掺杂二维材料MoSi2N4的第一性原理计算 |
| First-principles calculation of MoSi2N4 doped with transition metals W、Mn、V and Ti |
| 摘要点击 170 全文点击 50 投稿时间：2023-01-19 修订日期：2023-02-15 |
| 查看全文 查看/发表评论 下载PDF阅读器 |
| DOI编号
|
| 中文关键词
二维MoSi2N4 第一性原理计算 掺杂 光学性质 |
| 英文关键词
2D MoSi2N4 Density functional theory Doping Optical properties |
| 基金项目
国家自然科学基金,高等学校优秀青年教师教学、科研奖励基金 |
|
|
| 中文摘要
|
| 本文基于密度泛函理论 (DFT) 的第一性原理计算了W、Mn、V、Ti替位掺杂二维MoSi2N4后的几何结构、电子结构以及光学性质的变化。电子结构分析表明W、Mn、W、Ti替位掺杂二维MoSi2N4后的禁带宽度分别为1.806 eV、1.003 eV、1.218 eV和1.373 eV；四种过度金属掺杂后MoSi2N4的带隙类型没有发生改变，均为间接带隙半导体；W掺杂后的杂质能级靠近价带顶，费米能级靠近价带顶，为p型半导体，杂质能级为受主能级；Mn掺杂后的杂质能级靠近导带底，费米能级靠近导带底，为n型半导体；V和Ti掺杂后杂质能级位于费米能级附近，为复合中心；光学性质分析表明，在2 eV~4 eV的能量区间内，W掺杂结构的吸收波长为336 nm，体系发生红移；Mn、V和Ti替位掺杂后的吸收波长分别为320 nm、358 nm和338 nm，且掺杂体系均发生蓝移。 |
| 英文摘要
|
| The changes in the geometric structure, electrical structure, and optical characteristics of the substitution-doped MoSi2N4 crystal with W, Mn, V, and Ti were estimated using the fundamental principles of density functional theory (DFT). According to the electronic structure study, the prohibited band widths for W, Mn, W, and Ti doped two-dimensional MoSi2N4 are 1.806 eV, 1.003 eV, 1.218 eV, and 1.373 eV, respectively. Given that the doping structure is a p-type semiconductor and that the impurity energy level is the dominant energy level, the impurity energy level introduced by W doping is close to the top of the valence band. Since the Fermi energy level and the impurity energy level are both near to the conduction band bottom and the doping structure is an n-type semiconductor, the impurity energy level introduced by Mn doping is also known as the sender energy level. The Fermi energy level, which is a part of the recombination center, is close to the impurity energy levels brought about by V and Ti doping. The optical property analysis shows that in the energy interval of 2 eV~4 eV, the absorption wavelength of the W-doped structure is 336 nm and the system is red-shifted; the absorption wavelengths of the Mn, V and Ti alternatively doped are 320 nm, 358 nm and 338 nm, respectively, and the doped systems are blue-shifted. |
|
|
|
|
|
