| Cite this article as: 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.(原子与分子物理学报), 2025, 42: 026007 (in Chinese) |
| Research on Mechanism of 4d metal-doped MoS2 to improve NO2 sensing performance |
| Hits 163 Download times 275 Received:May 11, 2023 Revised:June 07, 2023 |
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| DOI
10.19855/j.1000-0364.2025.026007 |
| Key Words
MoS2,NO2,adsorption,adulterate,First-principles calculations |
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| Abstract
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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． |
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