Density-functional theory study of SnSe/GeSe heterostructure for gaseous sulfur hexafluoride decomposition products sensing
文献类型：期刊论文
| 作者 | Shi, Yijie2,3; Hao, Jiongyue2; Dong, Yingchun2; Guo, Xuezheng2; Liang, Chengyao2; Kibet, Evans2; He, Yuhui4; Ge, Liang1; Gao, Chao2; Miao, Xiangshui4 |
| 刊名 | APPLIED SURFACE SCIENCE
 |
| 出版日期 | 2024-10-15 |
| 卷号 | 670 |
| 关键词 | Sulfur hexafluoride Heterostructures Post-transition metal selenides Gas sensing Density functional theory |
| ISSN号 | 0169-4332 |
| DOI | 10.1016/j.apsusc.2024.160701 |
| 通讯作者 | Meng, Gang(menggang@aiofm.ac.cn) ; He, Yong(yonghe@cqu.edu.cn) |
| 英文摘要 | Partial discharge, local overheating and other factors will lead to the decomposition of superior dielectric gas sulfur hexafluoride (SF6) used in gas insulated substations (GIS). Detecting gaseous sulfur hexafluoride (SF6) decomposition products by gas sensors to diagnose early latent insulation failures is a potential approach to guarantee safety and reliability of gas insulated substations (GIS). However, the main difficulties in the detection of SF6 decomposition products lie in sensitivity, operating temperature and sulfur poisoning of the sensor. Metal oxide selenides (MOSs)-based gas sensors suffer from high working temperature, long recovery time, and sulfur poisoning. Two dimensional selenides-based chemiresistor-type gas sensors have been reported to detect certain gases at room temperature. Compared with pristine materials, heterostructures usually have narrower band gaps and higher carrier mobility which promise low power and sensitivity. In this work, a SnSe/GeSe van der Waals heterostructure model is constructed and optimized to investigate the gas sensing properties by density functional theory (DFT) calculations. Compared with the pristine SnSe and the pristine GeSe, the SnSe/GeSe heterostructure exhibits huge adsorption energy and comparatively large charge transfer to the SF6 decomposition gases. The band structure analysis, charge analysis, electron localization function (ELF), and density of states (DOS) analysis suggest that the excellent sensing properties are contributed to the synergistic effect between the SnSe and the GeSe layers: both the layers transfer charge and orbitally interact with gas molecules. Besides, physical adsorption of the SF6 decomposition gases on SnSe/GeSe heterostructure avoids sulfur poisoning of the material, promising the recoverability and repeatability of detection. This study provides theoretical bases for the repeatable detection of SF6 decomposition products by SnSe/GeSe heterostructures and its potential in the design of electronic nose. |
| WOS关键词 | TOTAL-ENERGY CALCULATIONS ; SF6 ; COMPONENTS ; SENSITIVITY ; ADSORPTION ; SNSE2 |
| 资助项目 | Natural Science Foundation of Chongqing[CSTB2022NSCQ-LZX0075] ; Natural Science Foundation of Chongqing[cstc2020jscx-dxwtBX0052] ; Fundamental Research Funds for Central Universities of China[2021CDJXDJH006] ; Fundamental Research Funds for Central Universities of China[2022CDJJMRH-006] ; Fundamental Research Funds for Central Universities of China[2023CDJXY-040] ; Key Laboratory of Gun Launch and Control Technology, NORINCO |
| WOS研究方向 | Chemistry ; Materials Science ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:001270963200001 |
| 出版者 | ELSEVIER |
| 资助机构 | Natural Science Foundation of Chongqing ; Fundamental Research Funds for Central Universities of China ; Key Laboratory of Gun Launch and Control Technology, NORINCO |
| 源URL | [http://ir.hfcas.ac.cn:8080/handle/334002/137086]  |
| 专题 | 中国科学院合肥物质科学研究院 |
| 通讯作者 | Meng, Gang; He, Yong |
| 作者单位 | 1.Southwest Petr Univ, Coll Mech & Elect Engn, Chengdu 610500, Peoples R China 2.Chongqing Univ, Coll Optoelect Engn, Key Lab Optoelect Technol & Syst, Educ Minist China, Chongqing 400044, Peoples R China 3.Chongqing Univ, State Key Lab Coal Mine Disaster Dynam & Control, Chongqing 400044, Peoples R China 4.Huazhong Univ Sci & Technol, Sch Integrated Circuits, Wuhan 430074, Peoples R China 5.Chinese Acad Sci, Anhui Inst Opt & Fine Mech, Key Lab Photovolta & Energy Conservat Mat, Hefei 230031, Peoples R China |
| 推荐引用方式 GB/T 7714 | Shi, Yijie,Hao, Jiongyue,Dong, Yingchun,et al. Density-functional theory study of SnSe/GeSe heterostructure for gaseous sulfur hexafluoride decomposition products sensing[J]. APPLIED SURFACE SCIENCE,2024,670. |
| APA | Shi, Yijie.,Hao, Jiongyue.,Dong, Yingchun.,Guo, Xuezheng.,Liang, Chengyao.,...&He, Yong.(2024).Density-functional theory study of SnSe/GeSe heterostructure for gaseous sulfur hexafluoride decomposition products sensing.APPLIED SURFACE SCIENCE,670. |
| MLA | Shi, Yijie,et al."Density-functional theory study of SnSe/GeSe heterostructure for gaseous sulfur hexafluoride decomposition products sensing".APPLIED SURFACE SCIENCE 670(2024). |
入库方式： OAI收割
来源：合肥物质科学研究院
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