| 引用本文格式: Pan Yi-Cui,Luo Lei,Gao Xin,Fu Yue,Mou Zhi-Yao,Zhu Hong-Qiang,Feng Qing. Research on Mechanism of 4d metal-doped MoS2 to improve NO2 sensing performance [J]. J. At. Mol. Phys., 2025, 42(2): 026007 (in Chinese) 潘一翠,罗磊,高鑫,付岳,牟芷瑶,朱洪强,冯庆. 4d 金属掺杂 MoS2改善对 NO2传感性能的机理研究 [J]. 原子与分子物理学报, 2025, 42(2): 026007] |
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| 4d 金属掺杂 MoS2改善对 NO2传感性能的机理研究 |
| Research on Mechanism of 4d metal-doped MoS2 to improve NO2 sensing performance |
| 摘要点击 162 全文点击 274 投稿时间：2023-05-11 修订日期：2023-06-07 |
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| DOI编号
10.19855/j.1000-0364.2025.026007 |
| 中文关键词
MoS2 NO2 吸附 掺杂 第一性原理计算 |
| 英文关键词
MoS2,NO2,adsorption,adulterate,First-principles calculations |
| 基金项目
省市自然科学基金 |
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| 中文摘要
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| 二硫化钼（MoS2）是一种热门的气体传感器材料．针对 MoS2与气体分子之间的弱相互作用问题，掺杂是一种有效的解决方式．本文利用基于密度泛函理论(DFT)的第一性原理平面波超软赝势计算方法，对二氧化氮(NO2)分子在 4d 金属掺杂后的 MoS2 表面上吸附的微观机制进行了理论研究．研究结果表明：4d 过渡金属元素掺杂有利于提高 MoS2 吸附 NO2后的稳定性，且掺杂改变了材料表面的还原性，改善了其传感性能．掺入 4d 金属原子的材料禁带宽度显著减小，并且在费米能级附近形成了新的杂质峰，这大大提升了它的导电性．且掺杂原子的 4d 与 5s 轨道电子之间的协同作用会提升气体分子与材料之间的传感特性，这表明 4d 金属原子掺入 MoS2可以成为一种有效的 NO2 传感器材料．本文的工作有助于寻求合适的化学掺杂的方法来提高 MoS2基气体传感器的性能． |
| 英文摘要
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| Molybdenum disulfide (MoS2) is a popular gas sensor material．Doping is an effective solution to the problem of weak interaction between MoS2 and gas molecules．In this paper，the microscopic mechanism of adsorption of nitrogen dioxide (NO2) molecules on the MoS2 surface after 4d metal doping is theoretically studied by using the first-principles plane wave ultrasoft pseudopotential calculation method based on density functional theory (DFT)．The results show that the doping of 4d transition metal elements is beneficial to improve the stability of MoS2 after adsorption of NO2，and the doping changes the reduction of the surface of the material and improves its sensing performance．The band gap of the material incorporated with 4d metal atoms is significantly reduced ， and new impurity peaks are formed near the Fermi level ， which greatly improves its conductivity．Moreover，the synergy between the 4d and 5s orbital electrons of doped atoms will improve the sensing characteristics between gas molecules and materials，which indicates that the incorporation of 4d metal atoms into MoS2 can become an effective NO2 sensor material．The work in this paper helps to find suitable doping modification methods to improve the performance of MoS2-based gas sensors． |
