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

Shuhan Hou, Zhaokun Wang, Huiru Yang, Jing Jiang, Chenshan Gao, Yufei Liu, Xiaosheng Tang, Huaiyu Ye*

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

5 Citations (Scopus)
13 Downloads (Pure)

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.

Original languageEnglish
Article number115446
JournalPhysica E: Low-Dimensional Systems and Nanostructures
Volume144
DOIs
Publication statusPublished - 2022

Bibliographical note

Green Open Access added to TU Delft Institutional Repository 'You share, we take care!' - Taverne project https://www.openaccess.nl/en/you-share-we-take-care
Otherwise as indicated in the copyright section: the publisher is the copyright holder of this work and the author uses the Dutch legislation to make this work public.

Fingerprint

Dive into the research topics of 'A theoretical study of atmospheric pollutant NO2 on as-doped monolayer WS2 based on DFT method'. Together they form a unique fingerprint.

Cite this