铁修饰二碲化钼吸附氮化物的气敏特性研究

doi:10.11896/cldb.21110219

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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

Published: 25 June 2023 Online: 2023-06-20

CLC number:	X701
	O647.3
	TB34

Fund:National Natural Science Foundation of China (12004301), the Shaanxi Province Science and Technology Foundation, China (2014JXX-70), and the Postgraduate Innovation and Practical Ability Training Program of Xi’an Shiyou University, China (YCS21112084).

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	ZHANG Pengjun
	CHEN Guoxiang
	AN Guo
	LIU Yinggang

Cite this article:

ZHANG Pengjun,CHEN Guoxiang,AN Guo, et al. Gas-sensitive Characterization of Fe-modified Molybdenum Ditelluride Adsorbed Nitrides[J]. Materials Reports, 2023, 37(12): 21110219-6.

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http://www.mater-rep.com/EN/10.11896/cldb.21110219 OR http://www.mater-rep.com/EN/Y2023/V37/I12/21110219

1 Huang H H, Fan X, Singh D J, et al. Nanoscale, 2020, 12(3), 1185.
2 Li B L, Wang J, Zou H L, et al. Advanced Functional Materials, 2016, 26(39), 7034.
3 Zhao B, Shen D, Zhang Z, et al. Advanced Functional Materials, 2021, 31(48), 2105132.
4 Wu E, Yuan X, Yuan B, et al. ACS Sensors, 2018, 3(9), 1719.
5 Liu X, Li X, An M, et al. Electrochimica Acta, 2020, 10(351), 136249.
6 Li J, Liu X, Cui J, et al. ACS Applied Materials & Interfaces, 2015, 7(19), 10108.
7 Shao F, Hoffmann M, Prades J D, et al. Sensors & Actuators B Chemical, 2013, 181(5), 130.
8 Zhang D, Wu J, Peng L, et al. Journal of Materials Chemistry A, 2017, 5(39), 20666.
9 Cui H, Chen D, Zhang Y, et al. Sustainable Materials & Technologies, 2019, 20(4), e00094.
10 Ruppert C, Aslan O B, Heinz T F. Nano Letters, 2014, 14(11), 6231.
11 Lezama I G, Arora A, Ubaldini A, et al. Nano Letters, 2015, 15(4), 2336.
12 Dong H K, Cho S, Kim J H, et al. Nature Physics, 2015, 11(6), 482.
13 Duerloo K, Li Y, Reed E J. Nature Communications, 2014, 5(15), 4214.
14 Ma Y, Dai Y, Guo M, et al. Physical Chemistry Chemical Physics, 2011, 13(34), 15546.
15 Zhou Y, Reed E J. The Journal of Physical Chemistry C, 2015, 119(37), 21674.
16 Feng Z, Xie Y, Chen J, et al. 2D Materials, 2017, 4(2), 025018.
17 Wang D W, Wang X H, Yang A J, et al. IEEE Electron Device Letters, 2018, 2(39), 292.
18 Yagi Y, Briere T M, Sluiter M, et al. Physical Review B, 2004, 69(7), 428.
19 Lin S, Ye X, Johnson R S, et al. Journal of Physical Chemistry C, 2013, 117(33), 17319.
20 Yu W, Xu F, Xue B, et al. Nanoscale, 2014, 6(11), 5762.
21 Zhang D, Chang H, Sun Y, et al. Sensors & Actuators B Chemical, 2017, (252), 624.
22 Hu Y, Liu J, Cheng J, et al. Applied Surface Scienc, 2017, 427, 843.
23 Shi L B, Wang Y P, Dong H K, et al. Applied Surface Science, 2015, 329(28), 330.
24 Liu J, Ma Y, Journal of Materials Science, 2018, 53, 5114.
25 Kresse G, Hafner J. Physical Review B, 1994, 49(20), 14251.
26 Kresse G, Furthmüller J. Computational Materials Science, 1996, 6(1), 15.
27 Kresse G, Joubert D. Physical Review B, 1999, 59(3), 1758.
28 Tang X, Sun W G, Gu Y T, et al. Physical Review B, 2019, 99(4), 045445.
29 Monkhorst H J, Pack J D. Physical Review B, 1976, 16(1748), 5188.
30 Wu Ping, Yin N, Li P, et al. Physical Chemistry Chemical Physics, 2017, 19(31), 20320.
31 Chen G X, Wang R X, Li H X, et al. Applied Physics A, 2021, 127(2), 133.
32 Henkelman G, Arnaldsson A, Jónson H. Computational Materials Science, 2006, 36(9), 354.
33 Li X G, Fry J N, Cheng H P. Physical Review B, 2014, 90(12), 125447.
34 Pyykko P, Atsumi M. Chemistry—A European Journal, 2009, 15(1), 186.
35 Lin S, Ye X, Johnson R S, et al. Journal of Physical Chemistry C, 2013, 117(33), 17319.
36 Dai X, Yang Z, Li A, et al. Superlattices and Microstructures, 2019, 130, 528.
37 Cui H, Yan C, Jia P, et al. Applied Surface Science, 2020, 512(7), 145759.
38 Rettner C T, Auerbach D J, Tully J C, et al. The Journal of Physical Chemistry, 1996, 100(31), 13021.
39 Hu Y, Long L, Mao Y, et al. Applied Surface Science, 2018, 442, 390.
40 Xiao Z, Wu W, Wu X, et al. Chemical Physics Letters, 2020, 755(6017), 137768.
41 Zhang X, Yu L, Wu X, et al. Advanced Science, 2015, 2(11), 612.
42 Sheng S L. Semiconductor physical electronics, Springer, New York, 2006, pp.363.
43 Schedin F, Geim A K, Morozov S V, et al. Nature Materials, 2007, 6(9), 652.
44 Zhang Y H, Chen Y B, Zhou K G, et al. Nanotechnology, 2009, 20(18), 185504.