Two-dimensional hexagonal Zn3Si2 monolayer: Dirac cone material and Dirac half-metallic manipulation

doi:10.1088/1674-1056/ab943a

Abstract The fascinating Dirac cone in honeycomb graphene, which underlies many unique electronic properties, has inspired the vast endeavors on pursuing new two-dimensional (2D) Dirac materials. Based on the density functional theory method, a 2D material Zn₃Si₂ of honeycomb transition-metal silicide with intrinsic Dirac cones has been predicted. The Zn₃Si₂ monolayer is dynamically and thermodynamically stable under ambient conditions. Importantly, the Zn₃Si₂ monolayer is a room-temperature 2D Dirac material with a spin-orbit coupling energy gap of 1.2 meV, which has an intrinsic Dirac cone arising from the special hexagonal lattice structure. Hole doping leads to the spin polarization of the electron, which results in a Dirac half-metal feature with single-spin Dirac fermion. This novel stable 2D transition-metal-silicon-framework material holds promises for electronic device applications in spintronics.

Keywords: two-dimensional (2D) Dirac cone material Dirac half-metal first-principles calculation spin-orbit coupling

Received: 13 March 2020
Revised: 18 May 2020
Accepted manuscript online:

PACS:	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	73.20.At	(Surface states, band structure, electron density of states)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11674136 and 11564022), Yunnan Province for Recruiting High-Caliber Technological Talents, China (Grant No. 1097816002), Reserve Talents for Yunnan Young and Middle-aged Academic and Technical Leaders, China (Grant No. 2017HB010), the Academic Qinglan Project of KUST (Grant No. 1407840010), the Analysis and Testing Fund of KUST (Grant No. 2017M20162230010), and the High-level Talents of KUST (Grant No. 1411909425).

Corresponding Authors: Cuixia Yan, Cuixia Yan
E-mail: cuixiayan09@gmail.com;j.cai@kmsut.edu.cn

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Yurou Guan(官雨柔), Lingling Song(宋玲玲), Hui Zhao(赵慧), Renjun Du(杜仁君), Liming Liu(刘力铭), Cuixia Yan(闫翠霞), Jinming Cai(蔡金明) Two-dimensional hexagonal Zn₃Si₂ monolayer: Dirac cone material and Dirac half-metallic manipulation 2020 Chin. Phys. B 29 087103

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Two-dimensional hexagonal Zn3Si2 monolayer: Dirac cone material and Dirac half-metallic manipulation

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Two-dimensional hexagonal Zn₃Si₂ monolayer: Dirac cone material and Dirac half-metallic manipulation