Highly Selective Adsorption on SiSe Monolayer and Effect of Strain Engineering: A DFT Study

The adsorption types of ten kinds of gas molecules (O2, NH3, SO2, CH4, NO, H2S, H2, CO, CO2, and NO2) on the surface...

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Main Authors:	Quan Zhou, Lian Liu, Qipeng Liu, Zeping Wang, Chenshan Gao, Yufei Liu, Huaiyu Ye
Format:	Article
Language:	English
Published:	MDPI AG 2020-02-01
Series:	Sensors
Subjects:	sise monolayer sensor dft adsorption stress
Online Access:	https://www.mdpi.com/1424-8220/20/4/977

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spelling	doaj-93242ba4925d47eeb8b1df490efb55ec2020-11-25T02:05:26ZengMDPI AGSensors1424-82202020-02-0120497710.3390/s20040977s20040977Highly Selective Adsorption on SiSe Monolayer and Effect of Strain Engineering: A DFT StudyQuan Zhou0Lian Liu1Qipeng Liu2Zeping Wang3Chenshan Gao4Yufei Liu5Huaiyu Ye6Key Laboratory of Optoelectronic Technology & Systems, Education Ministry of China, College of Optoelectronic Engineering, Chongqing University, Chongqing 400044, China; LucyZhou@cqu.edu.cn (Q.Z.); lianliu@cqu.edu.cn (L.L.); cowboy.lqp@cqu.edu.cn (Q.L.); 20170801032@cqu.edu.cn (Z.W.); gao_chenshan@cqu.edu.cn (C.G.); yufei.liu@cqu.edu.cn (Y.L.)Key Laboratory of Optoelectronic Technology & Systems, Education Ministry of China, College of Optoelectronic Engineering, Chongqing University, Chongqing 400044, China; LucyZhou@cqu.edu.cn (Q.Z.); lianliu@cqu.edu.cn (L.L.); cowboy.lqp@cqu.edu.cn (Q.L.); 20170801032@cqu.edu.cn (Z.W.); gao_chenshan@cqu.edu.cn (C.G.); yufei.liu@cqu.edu.cn (Y.L.)Key Laboratory of Optoelectronic Technology & Systems, Education Ministry of China, College of Optoelectronic Engineering, Chongqing University, Chongqing 400044, China; LucyZhou@cqu.edu.cn (Q.Z.); lianliu@cqu.edu.cn (L.L.); cowboy.lqp@cqu.edu.cn (Q.L.); 20170801032@cqu.edu.cn (Z.W.); gao_chenshan@cqu.edu.cn (C.G.); yufei.liu@cqu.edu.cn (Y.L.)Key Laboratory of Optoelectronic Technology & Systems, Education Ministry of China, College of Optoelectronic Engineering, Chongqing University, Chongqing 400044, China; LucyZhou@cqu.edu.cn (Q.Z.); lianliu@cqu.edu.cn (L.L.); cowboy.lqp@cqu.edu.cn (Q.L.); 20170801032@cqu.edu.cn (Z.W.); gao_chenshan@cqu.edu.cn (C.G.); yufei.liu@cqu.edu.cn (Y.L.)Key Laboratory of Optoelectronic Technology & Systems, Education Ministry of China, College of Optoelectronic Engineering, Chongqing University, Chongqing 400044, China; LucyZhou@cqu.edu.cn (Q.Z.); lianliu@cqu.edu.cn (L.L.); cowboy.lqp@cqu.edu.cn (Q.L.); 20170801032@cqu.edu.cn (Z.W.); gao_chenshan@cqu.edu.cn (C.G.); yufei.liu@cqu.edu.cn (Y.L.)Key Laboratory of Optoelectronic Technology & Systems, Education Ministry of China, College of Optoelectronic Engineering, Chongqing University, Chongqing 400044, China; LucyZhou@cqu.edu.cn (Q.Z.); lianliu@cqu.edu.cn (L.L.); cowboy.lqp@cqu.edu.cn (Q.L.); 20170801032@cqu.edu.cn (Z.W.); gao_chenshan@cqu.edu.cn (C.G.); yufei.liu@cqu.edu.cn (Y.L.)School of Microelectronics, Southern University of Science and Technology, Shenzhen 518055, ChinaThe adsorption types of ten kinds of gas molecules (O<sub>2</sub>, NH<sub>3</sub>, SO<sub>2</sub>, CH<sub>4</sub>, NO, H<sub>2</sub>S, H<sub>2</sub>, CO, CO<sub>2</sub>, and NO<sub>2</sub>) on the surface of SiSe monolayer are analyzed by the density-functional theory (DFT) calculation based on adsorption energy, charge density difference (CDD), electron localization function (ELF), and band structure. It shows high selective adsorption on SiSe monolayer that some gas molecules like SO<sub>2</sub>, NO, and NO<sub>2</sub> are chemically adsorbed, while the NH<sub>3</sub> molecule is physically adsorbed, the rest of the molecules are weakly adsorbed. Moreover, stress is applied to the SiSe monolayer to improve the adsorption strength of NH<sub>3</sub>. It has a tendency of increment with the increase of compressive stress. The strongest physical adsorption energy (−0.426 eV) is obtained when 2% compressive stress is added to the substrate in zigzag direction. The simple desorption is realized by decreasing the stress. Furthermore, based on the similar adsorption energy between SO<sub>2</sub> and NH<sub>3</sub> molecules, the co-adsorption of these two gases are studied. The results show that SO<sub>2</sub> will promote the detection of NH<sub>3</sub> in the case of SO<sub>2</sub>-NH<sub>3</sub>/SiSe configuration. Therefore, SiSe monolayer is a good candidate for NH<sub>3</sub> sensing with strain engineering.https://www.mdpi.com/1424-8220/20/4/977sise monolayersensordftadsorptionstress
collection	DOAJ
language	English
format	Article
sources	DOAJ
author	Quan Zhou Lian Liu Qipeng Liu Zeping Wang Chenshan Gao Yufei Liu Huaiyu Ye
spellingShingle	Quan Zhou Lian Liu Qipeng Liu Zeping Wang Chenshan Gao Yufei Liu Huaiyu Ye Highly Selective Adsorption on SiSe Monolayer and Effect of Strain Engineering: A DFT Study Sensors sise monolayer sensor dft adsorption stress
author_facet	Quan Zhou Lian Liu Qipeng Liu Zeping Wang Chenshan Gao Yufei Liu Huaiyu Ye
author_sort	Quan Zhou
title	Highly Selective Adsorption on SiSe Monolayer and Effect of Strain Engineering: A DFT Study
title_short	Highly Selective Adsorption on SiSe Monolayer and Effect of Strain Engineering: A DFT Study
title_full	Highly Selective Adsorption on SiSe Monolayer and Effect of Strain Engineering: A DFT Study
title_fullStr	Highly Selective Adsorption on SiSe Monolayer and Effect of Strain Engineering: A DFT Study
title_full_unstemmed	Highly Selective Adsorption on SiSe Monolayer and Effect of Strain Engineering: A DFT Study
title_sort	highly selective adsorption on sise monolayer and effect of strain engineering: a dft study
publisher	MDPI AG
series	Sensors
issn	1424-8220
publishDate	2020-02-01
description	The adsorption types of ten kinds of gas molecules (O<sub>2</sub>, NH<sub>3</sub>, SO<sub>2</sub>, CH<sub>4</sub>, NO, H<sub>2</sub>S, H<sub>2</sub>, CO, CO<sub>2</sub>, and NO<sub>2</sub>) on the surface of SiSe monolayer are analyzed by the density-functional theory (DFT) calculation based on adsorption energy, charge density difference (CDD), electron localization function (ELF), and band structure. It shows high selective adsorption on SiSe monolayer that some gas molecules like SO<sub>2</sub>, NO, and NO<sub>2</sub> are chemically adsorbed, while the NH<sub>3</sub> molecule is physically adsorbed, the rest of the molecules are weakly adsorbed. Moreover, stress is applied to the SiSe monolayer to improve the adsorption strength of NH<sub>3</sub>. It has a tendency of increment with the increase of compressive stress. The strongest physical adsorption energy (−0.426 eV) is obtained when 2% compressive stress is added to the substrate in zigzag direction. The simple desorption is realized by decreasing the stress. Furthermore, based on the similar adsorption energy between SO<sub>2</sub> and NH<sub>3</sub> molecules, the co-adsorption of these two gases are studied. The results show that SO<sub>2</sub> will promote the detection of NH<sub>3</sub> in the case of SO<sub>2</sub>-NH<sub>3</sub>/SiSe configuration. Therefore, SiSe monolayer is a good candidate for NH<sub>3</sub> sensing with strain engineering.
topic	sise monolayer sensor dft adsorption stress
url	https://www.mdpi.com/1424-8220/20/4/977
work_keys_str_mv	AT quanzhou highlyselectiveadsorptiononsisemonolayerandeffectofstrainengineeringadftstudy AT lianliu highlyselectiveadsorptiononsisemonolayerandeffectofstrainengineeringadftstudy AT qipengliu highlyselectiveadsorptiononsisemonolayerandeffectofstrainengineeringadftstudy AT zepingwang highlyselectiveadsorptiononsisemonolayerandeffectofstrainengineeringadftstudy AT chenshangao highlyselectiveadsorptiononsisemonolayerandeffectofstrainengineeringadftstudy AT yufeiliu highlyselectiveadsorptiononsisemonolayerandeffectofstrainengineeringadftstudy AT huaiyuye highlyselectiveadsorptiononsisemonolayerandeffectofstrainengineeringadftstudy
_version_	1724938146155593728

Highly Selective Adsorption on SiSe Monolayer and Effect of Strain Engineering: A DFT Study

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