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Prediction of Two-Dimensional Janus Transition-Metal Chalcogenides: Robust Ferromagnetic Semiconductor with High Curie Temperature.
Wang, Zijin; Qureshi, Ali Hamza; Duan, Yuanyuan; Liu, Yujie; Wang, Yanbiao; Zhu, Jun; Lu, Jinlian; Guo, Tianxia; Liu, Yongjun; Zhang, Xiuyun.
Afiliación
  • Wang Z; College of Physics Science and Technology, Yangzhou University, Yangzhou 225002, China.
  • Qureshi AH; College of Physics Science and Technology, Yangzhou University, Yangzhou 225002, China.
  • Duan Y; College of Physics Science and Technology, Yangzhou University, Yangzhou 225002, China.
  • Liu Y; College of Physics Science and Technology, Yangzhou University, Yangzhou 225002, China.
  • Wang Y; Department of Fundamental Courses, Wuxi Institute of Technology, Wuxi 214121, China.
  • Zhu J; College of Physics Science and Technology, Yangzhou University, Yangzhou 225002, China.
  • Lu J; Department of Physics, Yancheng Institute of Technology, Yancheng 224051, China.
  • Guo T; College of Physics Science and Technology, Yangzhou University, Yangzhou 225002, China.
  • Liu Y; College of Physics Science and Technology, Yangzhou University, Yangzhou 225002, China.
  • Zhang X; College of Physics Science and Technology, Yangzhou University, Yangzhou 225002, China.
Molecules ; 29(16)2024 Aug 19.
Article en En | MEDLINE | ID: mdl-39202993
ABSTRACT
Two-dimensional (2D) ferromagnetic semiconductors (FM SCs) provide an ideal platform for the development of quantum information technology in nanoscale devices. However, many developed 2D FM materials present a very low Curie temperature (TC), greatly limiting their application in spintronic devices. In this work, we predict two stable 2D transition metal chalcogenides, V3Se3X2 (X = S, Te) monolayers, by using first-principles calculations. Our results show that the V3Se3Te2 monolayer is a robust bipolar magnetic SC with a moderate bandgap of 0.53 eV, while V3Se3S2 is a direct band-gap FM SC with a bandgap of 0.59 eV. Interestingly, the ferromagnetisms of both monolayers are robust due to the V-S/Se/Te-V superexchange interaction, and TCs are about 406 K and 301 K, respectively. Applying biaxial strains, the FM SC to antiferromagnetic (AFM) SC transition is revealed at 5% and 3% of biaxial tensile strain. In addition, their high mechanical, dynamical, and thermal stabilities are further verified by phonon dispersion calculations and ab initio molecular dynamics (AIMD) calculations. Their outstanding attributes render the V3Se3Y2 (Y = S, Te) monolayers promising candidates as 2D FM SCs for a wide range of applications.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Molecules Asunto de la revista: BIOLOGIA Año: 2024 Tipo del documento: Article País de afiliación: China Pais de publicación: Suiza
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
Buscar en Google

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Molecules Asunto de la revista: BIOLOGIA Año: 2024 Tipo del documento: Article País de afiliación: China Pais de publicación: Suiza