Toxic gases molecules (NH3, SO2 and NO2) adsorption on GeSe monolayer with point defects engineering
文献类型:期刊论文
作者 | Mao, Yuliang1; Long, Linbo1; Yuan, Jianmei2; Zhong, Jianxin1; Zhao, Hongquan3 |
刊名 | CHEMICAL PHYSICS LETTERS |
出版日期 | 2018-08-16 |
卷号 | 706页码:501-508 |
ISSN号 | 0009-2614 |
关键词 | Monolayer Gese Point Defect First-principles Work Function |
DOI | 10.1016/j.cplett.2018.06.061 |
英文摘要 | First-principles calculations are performed to study the structure, stability, density of states and work function of toxic gases (NH3, SO2 and NO2) molecules adsorption on GeSe monolayer with point defect engineering, including Ge/Se mono-vacancy, anti-site defect, and P atom substituted defect. Our results on the adsorption energy, charge transfer and electron localization function show that the interaction between gas molecules and point defects in GeSe monolayer is sensitive, which causes significant modification to the electronic structure and work functions of GeSe monolayer. (C) 2018 Elsevier B.V. All rights reserved. |
资助项目 | National Natural Science Foundation of China[11471280] ; National Natural Science Foundation of China[11374251] ; National Natural Science Foundation of China[61775214] ; Research Foundation of Education Bureau of Hunan Province, China[16A207] ; Research Foundation of Education Bureau of Hunan Province, China[17A207] ; Hunan Provincial Natural Science Foundation of China[2016JJ2130] ; Program for Chang jiang Scholars and Innovative Research Team in University[IRT13093] |
WOS研究方向 | Chemistry ; Physics |
语种 | 英语 |
出版者 | ELSEVIER SCIENCE BV |
WOS记录号 | WOS:000440458100082 |
源URL | [http://119.78.100.138/handle/2HOD01W0/6559] |
专题 | 量子信息技术研究中心 |
作者单位 | 1.Xiangtan Univ, Hunan Key Lab Micronano Energy Mat & Devices, Sch Phys & Optoelect, Xiangtan 411105, Hunan, Peoples R China 2.Xiangtan Univ, Hunan Key Lab Computat & Simulat Sci & Engn, Sch Math & Computat Sci, Xiangtan 411105, Hunan, Peoples R China 3.Chinese Acad Sci, Chongqing Inst Green & Intelligent Technol, Chongqing 401120, Peoples R China |
推荐引用方式 GB/T 7714 | Mao, Yuliang,Long, Linbo,Yuan, Jianmei,et al. Toxic gases molecules (NH3, SO2 and NO2) adsorption on GeSe monolayer with point defects engineering[J]. CHEMICAL PHYSICS LETTERS,2018,706:501-508. |
APA | Mao, Yuliang,Long, Linbo,Yuan, Jianmei,Zhong, Jianxin,&Zhao, Hongquan.(2018).Toxic gases molecules (NH3, SO2 and NO2) adsorption on GeSe monolayer with point defects engineering.CHEMICAL PHYSICS LETTERS,706,501-508. |
MLA | Mao, Yuliang,et al."Toxic gases molecules (NH3, SO2 and NO2) adsorption on GeSe monolayer with point defects engineering".CHEMICAL PHYSICS LETTERS 706(2018):501-508. |
入库方式: OAI收割
来源:重庆绿色智能技术研究院
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