Arwa Albar, Anjana E Sudheer, D Murali, S Assa Aravindh
{"title":"二维 PtSSe/SrTiO3 Janus 范德瓦尔斯异质结构的电子特性","authors":"Arwa Albar, Anjana E Sudheer, D Murali, S Assa Aravindh","doi":"10.1088/2516-1075/ad0d82","DOIUrl":null,"url":null,"abstract":"The structural stability and electronic properties of two dimensional PtSSe/SrTiO<sub>3</sub> Janus heterostructures were investigated using density functional theory calculations, considering both S and Se terminations into account. <italic toggle=\"yes\">Ab-initio</italic> thermodynamics simulations revealed that the heterostructure formed with Se/Ti interface termination is more stable with an energy difference of 1.53 eV than the S/Ti termination. In contrast to the semiconducting nature of the free standing monolayers, electronic structure analysis revealed metallic behavior for the PtSSe/SrTiO<sub>3</sub> heterostructures. Possible charge transfer scenario is envisaged from SrTiO<sub>3</sub> to PtSSe, and type III (broken gap) band alignment is obtained for the heterostructure which is desirable for tunneling applications. The favorable energetic stability of these heterostructures indicate the possibility of realizing them in real-time experimental fabrication, and PtSSe/SrTiO<sub>3</sub> heterostructures can be promising for energy-efficient future-generation electronics.","PeriodicalId":42419,"journal":{"name":"Electronic Structure","volume":"os-24 1","pages":""},"PeriodicalIF":2.9000,"publicationDate":"2023-11-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Electronic properties of two dimensional PtSSe/SrTiO3 Janus Van der Waals heterostructures\",\"authors\":\"Arwa Albar, Anjana E Sudheer, D Murali, S Assa Aravindh\",\"doi\":\"10.1088/2516-1075/ad0d82\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The structural stability and electronic properties of two dimensional PtSSe/SrTiO<sub>3</sub> Janus heterostructures were investigated using density functional theory calculations, considering both S and Se terminations into account. <italic toggle=\\\"yes\\\">Ab-initio</italic> thermodynamics simulations revealed that the heterostructure formed with Se/Ti interface termination is more stable with an energy difference of 1.53 eV than the S/Ti termination. In contrast to the semiconducting nature of the free standing monolayers, electronic structure analysis revealed metallic behavior for the PtSSe/SrTiO<sub>3</sub> heterostructures. Possible charge transfer scenario is envisaged from SrTiO<sub>3</sub> to PtSSe, and type III (broken gap) band alignment is obtained for the heterostructure which is desirable for tunneling applications. The favorable energetic stability of these heterostructures indicate the possibility of realizing them in real-time experimental fabrication, and PtSSe/SrTiO<sub>3</sub> heterostructures can be promising for energy-efficient future-generation electronics.\",\"PeriodicalId\":42419,\"journal\":{\"name\":\"Electronic Structure\",\"volume\":\"os-24 1\",\"pages\":\"\"},\"PeriodicalIF\":2.9000,\"publicationDate\":\"2023-11-24\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Electronic Structure\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1088/2516-1075/ad0d82\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Electronic Structure","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1088/2516-1075/ad0d82","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
摘要
利用密度泛函理论计算研究了二维 PtSSe/SrTiO3 Janus 异质结构的结构稳定性和电子特性，同时考虑了 S 和 Se 两种终止方式。Ab-initio 热力学模拟显示，Se/Ti 界面终止形成的异质结构比 S/Ti 终止形成的异质结构更稳定，能量差为 1.53 eV。与独立单层的半导体性质相反，电子结构分析表明 PtSSe/SrTiO3 异质结构具有金属特性。设想了从 SrTiO3 到 PtSSe 之间可能发生的电荷转移情况，并获得了异质结构的 III 型（断隙）带排列，这对于隧道应用来说是非常理想的。这些异质结构具有良好的能量稳定性，表明有可能在实时实验制造中实现它们，PtSSe/SrTiO3 异质结构有望用于高能效的未来一代电子器件。
Electronic properties of two dimensional PtSSe/SrTiO3 Janus Van der Waals heterostructures
The structural stability and electronic properties of two dimensional PtSSe/SrTiO3 Janus heterostructures were investigated using density functional theory calculations, considering both S and Se terminations into account. Ab-initio thermodynamics simulations revealed that the heterostructure formed with Se/Ti interface termination is more stable with an energy difference of 1.53 eV than the S/Ti termination. In contrast to the semiconducting nature of the free standing monolayers, electronic structure analysis revealed metallic behavior for the PtSSe/SrTiO3 heterostructures. Possible charge transfer scenario is envisaged from SrTiO3 to PtSSe, and type III (broken gap) band alignment is obtained for the heterostructure which is desirable for tunneling applications. The favorable energetic stability of these heterostructures indicate the possibility of realizing them in real-time experimental fabrication, and PtSSe/SrTiO3 heterostructures can be promising for energy-efficient future-generation electronics.
求助内容：
应助结果提醒方式：
京公网安备 11010802042870号
