Controllable gas sensitive performance of 1T’ WS2 monolayer instructed by strain: First-principles simulations

Jiamu Cao; Weiqi Wang; Jing Zhou; Junyu Chen; Huichao Deng; Yufeng Zhang; Xiaowei Liu

doi:10.1016/j.cplett.2020.137921

Controllable gas sensitive performance of 1T’ WS₂ monolayer instructed by strain: First-principles simulations

Jiamu Cao^*
, Weiqi Wang
, Jing Zhou
, Junyu Chen
, Huichao Deng
, Yufeng Zhang
, Xiaowei Liu

^*Corresponding author for this work

School of Astronautics

School of Astronautics, Harbin Institute of Technology
Ministry of Education of the People's Republic of China
Beihang University
Harbin Institute of Technology

Research output: Contribution to journal › Article › peer-review

17 Scopus citations

Abstract

With the development of gas sensor technology, higher requirements are put forward for element sensitivity and controllable gas adsorption strength. Here, the adjustment effect of uniaxial or biaxial strains on 1T’ WS₂ is discussed to achieve the controllable adsorption performance of NO₂. Results suggested that the adsorption strength can be controlled by the applied tensile strain when the strain was between 1% and 10%, and it increases with the increase of strain. The biaxial strain was more conducive to generate the orbital mixing between NO₂ and 1T’ WS₂. The mechanism of strain affecting gas adsorption strength is clarified.

Original language	English
Article number	137921
Journal	Chemical Physics Letters
Volume	758
DOIs	https://doi.org/10.1016/j.cplett.2020.137921
State	Published - Nov 2020

Keywords

1T’ WS
Density functional theory
Gas sensing
Strain
Two-dimensional TMDs

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10.1016/j.cplett.2020.137921

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@article{739c69ec69d44be6bec84ecfb4ce2f83,

title = "Controllable gas sensitive performance of 1T{\textquoteright} WS2 monolayer instructed by strain: First-principles simulations",

abstract = "With the development of gas sensor technology, higher requirements are put forward for element sensitivity and controllable gas adsorption strength. Here, the adjustment effect of uniaxial or biaxial strains on 1T{\textquoteright} WS2 is discussed to achieve the controllable adsorption performance of NO2. Results suggested that the adsorption strength can be controlled by the applied tensile strain when the strain was between 1\% and 10\%, and it increases with the increase of strain. The biaxial strain was more conducive to generate the orbital mixing between NO2 and 1T{\textquoteright} WS2. The mechanism of strain affecting gas adsorption strength is clarified.",

keywords = "1T{\textquoteright} WS, Density functional theory, Gas sensing, Strain, Two-dimensional TMDs",

author = "Jiamu Cao and Weiqi Wang and Jing Zhou and Junyu Chen and Huichao Deng and Yufeng Zhang and Xiaowei Liu",

note = "Publisher Copyright: {\textcopyright} 2020 Elsevier B.V.",

year = "2020",

month = nov,

doi = "10.1016/j.cplett.2020.137921",

language = "英语",

volume = "758",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

}

TY - JOUR

T1 - Controllable gas sensitive performance of 1T’ WS2 monolayer instructed by strain

T2 - First-principles simulations

AU - Cao, Jiamu

AU - Wang, Weiqi

AU - Zhou, Jing

AU - Chen, Junyu

AU - Deng, Huichao

AU - Zhang, Yufeng

AU - Liu, Xiaowei

PY - 2020/11

Y1 - 2020/11

N2 - With the development of gas sensor technology, higher requirements are put forward for element sensitivity and controllable gas adsorption strength. Here, the adjustment effect of uniaxial or biaxial strains on 1T’ WS2 is discussed to achieve the controllable adsorption performance of NO2. Results suggested that the adsorption strength can be controlled by the applied tensile strain when the strain was between 1% and 10%, and it increases with the increase of strain. The biaxial strain was more conducive to generate the orbital mixing between NO2 and 1T’ WS2. The mechanism of strain affecting gas adsorption strength is clarified.

AB - With the development of gas sensor technology, higher requirements are put forward for element sensitivity and controllable gas adsorption strength. Here, the adjustment effect of uniaxial or biaxial strains on 1T’ WS2 is discussed to achieve the controllable adsorption performance of NO2. Results suggested that the adsorption strength can be controlled by the applied tensile strain when the strain was between 1% and 10%, and it increases with the increase of strain. The biaxial strain was more conducive to generate the orbital mixing between NO2 and 1T’ WS2. The mechanism of strain affecting gas adsorption strength is clarified.

KW - 1T’ WS

KW - Density functional theory

KW - Gas sensing

KW - Strain

KW - Two-dimensional TMDs

UR - https://www.scopus.com/pages/publications/85090201333

U2 - 10.1016/j.cplett.2020.137921

DO - 10.1016/j.cplett.2020.137921

M3 - 文章

AN - SCOPUS:85090201333

SN - 0009-2614

VL - 758

JO - Chemical Physics Letters

JF - Chemical Physics Letters

M1 - 137921

ER -

Controllable gas sensitive performance of 1T’ WS₂ monolayer instructed by strain: First-principles simulations

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Keywords

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