A theoretical study of atmospheric pollutant NO2 on as-doped monolayer WS2 based on DFT method

Journal article (2022)

Authors

Shuhan Hou Southern University of Science and Technology
Zhaokun Wang Southern University of Science and Technology
Huiru Yang Southern University of Science and Technology, Harbin Institute of Technology
Jing Jiang Fudan University
Chenshan Gao Southern University of Science and Technology
Yufei Liu Chongqing University
Xiaosheng Tang Chongqing University of Posts and Telecommunications
H. Ye Southern University of Science and Technology, Electronic Components, Technology and Materials - EEMCS
Research Group
Electronic Components, Technology and Materials (EEMCS) (TU Delft)
Copyright: © 2022 Shuhan Hou, Zhaokun Wang, Huiru Yang, Jing Jiang, Chenshan Gao, Yufei Liu, Xiaosheng Tang, H. Ye
DOI: https://doi.org/10.1016/j.physe.2022.115446
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Published Date

2022

Language

English

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Faculty

Electrical Engineering, Mathematics and Computer Science

Department

Microelectronics

Research Group

Electronic Components, Technology and Materials

Abstract

For the relevant properties of pristine and doped (Si, P, Se, Te, As) monolayer WS2 before and after the adsorption of CO, CO2, N2, NO, NO2 and O2, density functional theory (DFT) calculations are made. Calculation results reveal that the monolayer WS2 doped with P and As atoms can be substrate materials for NO and NO2 gas sensors. However, after the subsequent CDD and ELF calculations, it is found that P-doped monolayer WS2 adsorbs NO and NO2 in a chemical way, while As-doped monolayer WS2 adsorbs NO and NO2 in a physical way. Also, the charge transfer between As-doped monolayer WS2 and NO is relatively small and not easily detected. Besides, As-doped monolayer WS2 system exhibits greater differences in optical properties (the imaginary part of reflectivity and dielectric function) before and after the adsorption of NO2 gas than before and after adsorption of NO gas. These differences in optical properties assist sensor devices in making gas adsorption-related judgments. Through the analysis of the recovery time, DOS and PDOS, As-doped monolayer WS2 is also verified to be a promising NO2 sensing material, whose recovery time is calculated to be as short as 0.169 ms at 300 K.

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