Abstract

We predict the CH4-sensing performance of monolayer MoX2(S, Se, Te) with X-vacancy, Mo-vacancy, and divacancy by the density functional theory (DFT). The results demonstrate that the combination of different sixth main group elements with Mo atom has different adsorption behaviors for CH4 gas molecule. Compared with MoX2, MVX, MVMo, and MVD generally exhibit better adsorption properties under the same conditions. In addition, different defects will have different effects on adsorption behavior of the systems, the MVD(MoTe2) has the better adsorption, the better charge transfer, and the shortest distance in these systems. The results are proposed to predict the CH4 gas molecule adsorption properties of MVD(MoTe2) and would help in guiding experimentalists to develop better materials based on MoX2 for efficient gas detection or sensing applications.

Details

Title
Adsorption Behavior of CH4 Gas Molecule on the MoX2(S, Se, Te) Monolayer: The DFT Study
Author
Ren, Jian 1   VIAFID ORCID Logo  ; Liu, Hui 2 ; Xue, Yanyan 1 ; Wang, Lin 1 

1  School of Computer Science and Technology, Huaiyin Normal University, Jiangsu, China 
2  School of Physics and Optoelectronics, Xiangtan University, Xiangtan, Hunan, China 
Pages
1-7
Publication year
2019
Publication date
Aug 2019
Publisher
Springer Nature B.V.
ISSN
19317573
e-ISSN
1556276X
Source type
Scholarly Journal
Language of publication
English
DOI
https://doi.org/10.1186/s11671-019-3125-5
ProQuest document ID
2277839483
Copyright
Nanoscale Research Letters is a copyright of Springer, (2019). All Rights Reserved., © 2019. This work is published under http://creativecommons.org/licenses/by/4.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License.