铁修饰二碲化钼吸附氮化物的气敏特性研究

doi:10.11896/cldb.21110219

材料导报

2023, Vol. 37

Issue (12): 21110219-6 https://doi.org/10.11896/cldb.21110219

无机非金属及其复合材料

铁修饰二碲化钼吸附氮化物的气敏特性研究

张鹏军, 陈国祥^*, 安国, 刘迎港

西安石油大学理学院,西安 710065

Gas-sensitive Characterization of Fe-modified Molybdenum Ditelluride Adsorbed Nitrides

ZHANG Pengjun, CHEN Guoxiang^*, AN Guo, LIU Yinggang

School of Science, Xi’an Shiyou University, Xi’an 710065, China

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摘要本工作采用基于密度泛函理论的第一性原理计算方法,研究了毒害性气体NO、NO₂和NH₃在铁修饰MoTe₂(Fe-MoTe₂)单分子层上的吸附和传感行为,探究其作为电阻型化学气体传感器的潜力。首先,研究了Fe修饰在单层MoTe₂上最稳定的几何构型和电子行为。结果表明,Fe原子掺杂剂可以稳定地吸附在单层MoTe₂表面T_Mo处,修饰后体系的带隙减小并且电子密度增加,产生2.00 μ_B磁矩。其次,Fe-MoTe₂对NO、NO₂和NH₃气体的吸附能分别达到了-3.13 eV、-2.27 eV和-1.19 eV,总态密度图(DOS)以及分波态密度图(PDOS)的分析验证了Fe原子修饰对气体吸附性能的影响。能带结构和差分电荷密度分析为Fe-MoTe₂作为电阻型化学气体传感器提供了基本传感机理。最后,灵敏度分析表明Fe-MoTe₂对NO₂有非常好的响应(99.0%),对NO和NH₃也有较好的响应。恢复行为表明Fe-MoTe₂有作为NH₃气体传感器和NO、NO₂气体清除剂或存储材料的潜力。本工作为探索单层Fe-MoTe₂作为传感材料或气体吸附材料提供了理论支持,扩展了基于TMDs的气体传感器在环境监测和治理领域中的应用。

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	张鹏军
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关键词: 二碲化钼修饰气体吸附及传感氮化物第一性原理计算

Abstract: In this work, the adsorption and sensing behaviors of toxic gases NO, NO₂ and NH₃ on Fe-modified MoTe₂(Fe-MoTe₂)monolayer had been studied by first-principles calculation method based on density functional theory, in order to explore their potential as resistive chemical gas sensors. Firstly, the most stable geometry and electron behaviors of Fe-modified monolayer MoTe₂ were studied. The results show that Fe atom dopant can be stably adsorbed on T_Mo surface of monolayer MoTe₂. After modification, the band gap of the modified system decreases and the electron density increases, resulting in 2.00 μ_B magnetic moment. Secondly, the adsorption energy of Fe-MoTe₂ for NO, NO₂ and NH₃ gas reaches -3.13 eV, -2.27 eV and -1.19 eV, respectively. DOS and PDOS analyses verify the effect of Fe atom modification on gas adsorption performance. The band structure and charge density difference analysis provide the basic sensing mechanism for Fe-MoTe₂ as a resistive chemical gas sensor. Finally, the sensitivity analysis shows that Fe-MoTe₂ has a very good response to NO₂on 99.0%, and also has a excellent response to NO and NH₃. The recovery behavior suggests that Fe-MoTe₂ has potential as NH₃ gas sensor and NO and NO₂ gas scavenger or storage material. This work provides theoretical support for the exploration of monolayer Fe-MoTe₂ as a sensing material or gas adsorption material, and extends the application of TMDs based gas sensors in the field of environmental monitoring and governance.

Key words: molybdenum telluride modification gas adsorption and sensing nitride first-principles calculations

出版日期: 2023-06-25 发布日期: 2023-06-20

ZTFLH:	X701
	O647.3
	TB34

基金资助: 国家自然科学基金(12004301);陕西省科学技术项目基金(2014JXX-70);西安石油大学研究生创新与实践能力培养项目基金(YCS21112084)

通讯作者: * 陈国祥,西安石油大学理学院教授、硕士研究生导师。2007年陕西师范大学光学专业硕士毕业后到西安石油大学工作至今,2011年陕西师范大学声学专业博士毕业。目前主要从事低维材料掺杂改性及磁性机理、半导体功能材料光电特性的研究工作。发表论文50余篇,包括Physical Review B、Journal of Alloys and Compounds、Applied Surface Science、Vacuum等。guoxchen@xsyu.edu.cn

作者简介: 张鹏军,2018年6月于兰州交通大学,获得工学学士学位。现为西安石油大学理学院硕士研究生,在陈国祥教授的指导下进行研究。目前主要从事二维材料修饰改性及气敏特性的研究。

引用本文:

张鹏军, 陈国祥, 安国, 刘迎港. 铁修饰二碲化钼吸附氮化物的气敏特性研究[J]. 材料导报, 2023, 37(12): 21110219-6.
ZHANG Pengjun, CHEN Guoxiang, AN Guo, LIU Yinggang. Gas-sensitive Characterization of Fe-modified Molybdenum Ditelluride Adsorbed Nitrides. Materials Reports, 2023, 37(12): 21110219-6.

链接本文:

http://www.mater-rep.com/CN/10.11896/cldb.21110219 或 http://www.mater-rep.com/CN/Y2023/V37/I12/21110219

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