{"title":"通过连续铬取代形成 Janus WSSe 的能量学和电子结构","authors":"Yanlin Gao, Mina Maruyama, Susumu Okada","doi":"10.35848/1347-4065/ad45cf","DOIUrl":null,"url":null,"abstract":"We investigated the energetics and the electronic structure of Janus WSSe when formed by continuous sulfurization and selenization of WSe<sub>2</sub> and WS<sub>2</sub>, respectively, using density functional theory combined with the effective screening medium method. The total energy of WS<sub>2−<italic toggle=\"yes\">x</italic>\n</sub>Se<sub>\n<italic toggle=\"yes\">x</italic>\n</sub> is sensitive to the stoichiometry. The total energy increases monotonically as the substitutional surface selenization of WS<sub>2</sub> increases. The sulfurization of WSe<sub>2</sub> causes complex energetics with respect to the number of S atoms involved. Competition between the energy cost of polarization and the energy gain through S–W bond formation produces the compound WS<sub>0.445</sub>Se<sub>1.445</sub>, which is a metastable structure that gives the local minimum in the energy landscape. The electronic structures of the partially substituted structures are interpolated smoothly from those of Janus WS<sub>2</sub> and WSe<sub>2</sub>.","PeriodicalId":14741,"journal":{"name":"Japanese Journal of Applied Physics","volume":null,"pages":null},"PeriodicalIF":1.5000,"publicationDate":"2024-06-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Energetics and electronic structure of Janus WSSe formation by continuous chalcogen substitutions\",\"authors\":\"Yanlin Gao, Mina Maruyama, Susumu Okada\",\"doi\":\"10.35848/1347-4065/ad45cf\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"We investigated the energetics and the electronic structure of Janus WSSe when formed by continuous sulfurization and selenization of WSe<sub>2</sub> and WS<sub>2</sub>, respectively, using density functional theory combined with the effective screening medium method. The total energy of WS<sub>2−<italic toggle=\\\"yes\\\">x</italic>\\n</sub>Se<sub>\\n<italic toggle=\\\"yes\\\">x</italic>\\n</sub> is sensitive to the stoichiometry. The total energy increases monotonically as the substitutional surface selenization of WS<sub>2</sub> increases. The sulfurization of WSe<sub>2</sub> causes complex energetics with respect to the number of S atoms involved. Competition between the energy cost of polarization and the energy gain through S–W bond formation produces the compound WS<sub>0.445</sub>Se<sub>1.445</sub>, which is a metastable structure that gives the local minimum in the energy landscape. The electronic structures of the partially substituted structures are interpolated smoothly from those of Janus WS<sub>2</sub> and WSe<sub>2</sub>.\",\"PeriodicalId\":14741,\"journal\":{\"name\":\"Japanese Journal of Applied Physics\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":1.5000,\"publicationDate\":\"2024-06-11\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Japanese Journal of Applied Physics\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://doi.org/10.35848/1347-4065/ad45cf\",\"RegionNum\":4,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"PHYSICS, APPLIED\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Japanese Journal of Applied Physics","FirstCategoryId":"101","ListUrlMain":"https://doi.org/10.35848/1347-4065/ad45cf","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"PHYSICS, APPLIED","Score":null,"Total":0}
Energetics and electronic structure of Janus WSSe formation by continuous chalcogen substitutions
We investigated the energetics and the electronic structure of Janus WSSe when formed by continuous sulfurization and selenization of WSe2 and WS2, respectively, using density functional theory combined with the effective screening medium method. The total energy of WS2−xSex is sensitive to the stoichiometry. The total energy increases monotonically as the substitutional surface selenization of WS2 increases. The sulfurization of WSe2 causes complex energetics with respect to the number of S atoms involved. Competition between the energy cost of polarization and the energy gain through S–W bond formation produces the compound WS0.445Se1.445, which is a metastable structure that gives the local minimum in the energy landscape. The electronic structures of the partially substituted structures are interpolated smoothly from those of Janus WS2 and WSe2.
期刊介绍:
The Japanese Journal of Applied Physics (JJAP) is an international journal for the advancement and dissemination of knowledge in all fields of applied physics. JJAP is a sister journal of the Applied Physics Express (APEX) and is published by IOP Publishing Ltd on behalf of the Japan Society of Applied Physics (JSAP).
JJAP publishes articles that significantly contribute to the advancements in the applications of physical principles as well as in the understanding of physics in view of particular applications in mind. Subjects covered by JJAP include the following fields:
• Semiconductors, dielectrics, and organic materials
• Photonics, quantum electronics, optics, and spectroscopy
• Spintronics, superconductivity, and strongly correlated materials
• Device physics including quantum information processing
• Physics-based circuits and systems
• Nanoscale science and technology
• Crystal growth, surfaces, interfaces, thin films, and bulk materials
• Plasmas, applied atomic and molecular physics, and applied nuclear physics
• Device processing, fabrication and measurement technologies, and instrumentation
• Cross-disciplinary areas such as bioelectronics/photonics, biosensing, environmental/energy technologies, and MEMS