Structural and electronic phase transitions in ferromagnetic monolayer VS2 induced by charge doping

Nannan Luo, Chen Si, and Wenhui Duan
Phys. Rev. B 95, 205432 – Published 25 May 2017
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Abstract

Among the known transition metal dichalcogenides, monolayer VS2 has attracted particular attention because of its intrinsic ferromagnetism and great application potential as a high-performance functional nanomaterial. Here, using first-principles calculations, we study the structural and electronic phase transitions in monolayer VS2 induced by charge doping. We show that without electron or hole doping, VS2 stabilizes in the 2H phase and is a bipolar magnetic semiconductor (BMS) whose valence and conduction states near the Fermi level carry opposite spin polarization. With the increase of hole doping concentration, VS2 will first experience an electronic phase transition from a BMS to a half metal, followed by a 2H-to-1T structural phase transition (SPT) which concomitantly results in another electronic phase transition from the half metal to a normal metal. Moreover, the reduced reaction barrier from the 2H to 1T phases by hole doping can make the occurrence of the SPT easier. However, electron doping can only induce the BMS-to-half metal electronic phase transition but will not trigger the SPT within the experimentally accessible doping regime. The different effects of hole and electron dopings on the SPT are further explained by the energy band diagram of VS2. These results establish the potential for VS2 utilization in innovative phase-change electronic and spintronic devices.

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  • Received 31 December 2016

DOI:https://doi.org/10.1103/PhysRevB.95.205432

©2017 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Nannan Luo1, Chen Si2,*, and Wenhui Duan1,3,4,†

  • 1Department of Physics and State Key Laboratory of Low-Dimensional Quantum Physics, Tsinghua University, Beijing 100084, China
  • 2School of Materials Science and Engineering, Beihang University, Beijing 100191, China
  • 3Collaborative Innovation Center of Quantum Matter, Tsinghua University, Beijing 100084, China
  • 4Institute for Advanced Study, Tsinghua University, Beijing 100084, China

  • *sichen@buaa.edu.cn
  • dwh@phys.tsinghua.edu.cn

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Issue

Vol. 95, Iss. 20 — 15 May 2017

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