{"title":"二维2H-VTe2/1T-FeCl2范德华异质结构的谷极化、磁各向异性和能带对准工程","authors":"Chongxin Wang, Yukai An","doi":"10.1016/j.apsusc.2022.152520","DOIUrl":null,"url":null,"abstract":"<div><p>The effects of stacking configurations, biaxial strain, and layer distance on the valley polarization and band alignment of 2H-VTe<sub>2</sub>/1T-FeCl<sub>2</sub> van der Waals heterostructures are investigated through the first-principles calculations. The results predict that magnetic anisotropy behavior with its easy magnetization axis stability keeps in-plane with altering stacking orders and biaxial strain from −6% to 6%. The valley polarization of 2H-VTe<sub>2</sub> is well preserved in the 2H-VTe<sub>2</sub>/1T-FeCl<sub>2</sub> heterostructures, and the most stable stacking configuration with type-I band alignment exhibits a large valley polarization of 156.5 meV, which can realize a maximum valley polarization of 166.6 meV at the compression strain of −4%. The biaxial strain remarkably alters the band structure of heterostructures and achieves the transitions from type-I to type-II and III band alignments as well as from semiconductor to metallic. The modulation of layer distance shows a weak effect on valley polarization and only can convert the band alignment from type-I to type-II. The significant variations of band alignments enable 2H-VTe<sub>2</sub>/1T-FeCl<sub>2</sub> heterostructure to become an attractive candidate for optoelectronic and photocatalytic materials and also give rise to the possibility of valleytronics and spintronics application.</p></div>","PeriodicalId":247,"journal":{"name":"Applied Surface Science","volume":null,"pages":null},"PeriodicalIF":6.3000,"publicationDate":"2022-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"4","resultStr":"{\"title\":\"Valley polarization, magnetic anisotropy and band alignment engineering in two-dimensional 2H-VTe2/1T-FeCl2 van der Waals heterostructures\",\"authors\":\"Chongxin Wang, Yukai An\",\"doi\":\"10.1016/j.apsusc.2022.152520\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>The effects of stacking configurations, biaxial strain, and layer distance on the valley polarization and band alignment of 2H-VTe<sub>2</sub>/1T-FeCl<sub>2</sub> van der Waals heterostructures are investigated through the first-principles calculations. The results predict that magnetic anisotropy behavior with its easy magnetization axis stability keeps in-plane with altering stacking orders and biaxial strain from −6% to 6%. The valley polarization of 2H-VTe<sub>2</sub> is well preserved in the 2H-VTe<sub>2</sub>/1T-FeCl<sub>2</sub> heterostructures, and the most stable stacking configuration with type-I band alignment exhibits a large valley polarization of 156.5 meV, which can realize a maximum valley polarization of 166.6 meV at the compression strain of −4%. The biaxial strain remarkably alters the band structure of heterostructures and achieves the transitions from type-I to type-II and III band alignments as well as from semiconductor to metallic. The modulation of layer distance shows a weak effect on valley polarization and only can convert the band alignment from type-I to type-II. The significant variations of band alignments enable 2H-VTe<sub>2</sub>/1T-FeCl<sub>2</sub> heterostructure to become an attractive candidate for optoelectronic and photocatalytic materials and also give rise to the possibility of valleytronics and spintronics application.</p></div>\",\"PeriodicalId\":247,\"journal\":{\"name\":\"Applied Surface Science\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":6.3000,\"publicationDate\":\"2022-05-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"4\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Applied Surface Science\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0169433222001052\",\"RegionNum\":2,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Applied Surface Science","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0169433222001052","RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Valley polarization, magnetic anisotropy and band alignment engineering in two-dimensional 2H-VTe2/1T-FeCl2 van der Waals heterostructures
The effects of stacking configurations, biaxial strain, and layer distance on the valley polarization and band alignment of 2H-VTe2/1T-FeCl2 van der Waals heterostructures are investigated through the first-principles calculations. The results predict that magnetic anisotropy behavior with its easy magnetization axis stability keeps in-plane with altering stacking orders and biaxial strain from −6% to 6%. The valley polarization of 2H-VTe2 is well preserved in the 2H-VTe2/1T-FeCl2 heterostructures, and the most stable stacking configuration with type-I band alignment exhibits a large valley polarization of 156.5 meV, which can realize a maximum valley polarization of 166.6 meV at the compression strain of −4%. The biaxial strain remarkably alters the band structure of heterostructures and achieves the transitions from type-I to type-II and III band alignments as well as from semiconductor to metallic. The modulation of layer distance shows a weak effect on valley polarization and only can convert the band alignment from type-I to type-II. The significant variations of band alignments enable 2H-VTe2/1T-FeCl2 heterostructure to become an attractive candidate for optoelectronic and photocatalytic materials and also give rise to the possibility of valleytronics and spintronics application.
期刊介绍:
Applied Surface Science covers topics contributing to a better understanding of surfaces, interfaces, nanostructures and their applications. The journal is concerned with scientific research on the atomic and molecular level of material properties determined with specific surface analytical techniques and/or computational methods, as well as the processing of such structures.