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Realizing multiferroics in α-Ga2S3via hole doping: a first-principles study.
Zhong, Junwen; Wu, Peng; Ma, Zengying; Xia, Xueqian; Song, Bowen; Yu, Yanghong; Wang, Sufan; Huang, Yucheng.
Afiliación
  • Zhong J; College of Chemistry and Materials Science, Key Laboratory of Functional Molecular Solids, Ministry of Education, Anhui Normal University, Wuhu 241000, China. sfwang@mail.ahnu.edu.cn.
  • Wu P; Anhui Key Laboratory of Molecule-Based Materials, Anhui Carbon Neutrality Engineering Center, Anhui Normal University, Wuhu 241000, China.
  • Ma Z; College of Chemistry and Materials Science, Key Laboratory of Functional Molecular Solids, Ministry of Education, Anhui Normal University, Wuhu 241000, China. sfwang@mail.ahnu.edu.cn.
  • Xia X; Anhui Key Laboratory of Molecule-Based Materials, Anhui Carbon Neutrality Engineering Center, Anhui Normal University, Wuhu 241000, China.
  • Song B; Anhui Key Laboratory of Molecule-Based Materials, Anhui Carbon Neutrality Engineering Center, Anhui Normal University, Wuhu 241000, China.
  • Yu Y; Key Laboratory of Electrochemical Clean Energy of Anhui Higher Education Institutes, Anhui Provincial Engineering Laboratory of New-Energy Vehicle Battery Energy-Storage Materials, Anhui Normal University, Wuhu 241000, China.
  • Wang S; College of Chemistry and Materials Science, Key Laboratory of Functional Molecular Solids, Ministry of Education, Anhui Normal University, Wuhu 241000, China. sfwang@mail.ahnu.edu.cn.
  • Huang Y; Key Laboratory of Electrochemical Clean Energy of Anhui Higher Education Institutes, Anhui Provincial Engineering Laboratory of New-Energy Vehicle Battery Energy-Storage Materials, Anhui Normal University, Wuhu 241000, China.
Nanoscale ; 16(8): 4205-4211, 2024 Feb 22.
Article en En | MEDLINE | ID: mdl-38324361
ABSTRACT
Using first-principles calculations, we report the realization of multiferroics in an intrinsic ferroelectric α-Ga2S3 monolayer. Our results show that the presence of intrinsic gallium vacancies, which is the origin of native p-type conductivity, can simultaneously introduce a ferromagnetic ground state and a spontaneous out-of-plane polarization. However, the high switching barrier and thermodynamic irreversibility of the ferroelectric reversal path disable the maintenance of ferroelectricity, suggesting that the defect-free form should be a prerequisite for Ga2S3 to be multiferroic. Through applying strain, the behavior of spontaneous polarization of the pristine α-Ga2S3 monolayer can be effectively regulated, but the non-magnetic ground state does not change. Strikingly, via an appropriate concentration of hole doping, stable ferromagnetism with a high Curie temperature and robust ferroelectricity can be concurrently introduced in the α-Ga2S3 monolayer. Our work provides a feasible method for designing 2D multiferroics with great potential in future device applications.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Nanoscale Año: 2024 Tipo del documento: Article País de afiliación: China Pais de publicación: Reino Unido
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: Nanoscale Año: 2024 Tipo del documento: Article País de afiliación: China Pais de publicación: Reino Unido