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Title: Spin-orbit coupling and spin-polarized electronic structures of Janus vanadium-dichalcogenide monolayers: first-principles calculations
Authors: Lv, Ming-Hao
Li, Chang Ming
Sun, Weifeng
Keywords: Engineering::Electrical and electronic engineering
Issue Date: 2022
Source: Lv, M., Li, C. M. & Sun, W. (2022). Spin-orbit coupling and spin-polarized electronic structures of Janus vanadium-dichalcogenide monolayers: first-principles calculations. Nanomaterials, 12(3), 382-.
Journal: Nanomaterials 
Abstract: Phonon and spintronic structures of monolayered Janus vanadium-dichalcogenide compounds are calculated by the first-principles schemes of pseudopotential plane-wave based on spin-density functional theory, to study dynamic structural stability and electronic spin-splitting due to spin-orbit coupling (SOC) and spin polarization. Geometry optimizations and phonon-dispersion spectra demonstrate that vanadium-dichalcogenide monolayers possess a high enough cohesive energy, while VSTe and VTe2 monolayers specially possess a relatively higher in-plane elastic coefficient and represent a dynamically stable structure without any virtual frequency of atomic vibration modes. Atomic population charges and electron density differences demonstrate that V-Te covalent bonds cause a high electrostatic potential gradient perpendicular to layer-plane internal VSTe and VSeTe monolayers. The spin polarization of vanadium 3d-orbital component causes a pronounced energetic spin-splitting of electronic-states near the Fermi level, leading to a semimetal band-structure and increasing optoelectronic band-gap. Rashba spin-splitting around G point in Brillouin zone can be specifically introduced into Janus VSeTe monolayer by strong chalcogen SOC together with a high intrinsic electric field (potential gradient) perpendicular to layer-plane. The vertical splitting of band-edge at K point can be enhanced by a stronger SOC of the chalcogen elements with larger atom numbers for constituting Janus V-dichalcogenide monolayers. The collinear spin-polarization causes the band-edge spin-splitting across Fermi level and leads to a ferrimagnetic order in layer-plane between V and chalcogen cations with higher α and β spin densities, respectively, which accounts for a large net spin as manifested more apparently in VSeTe monolayer. In a conclusion for Janus vanadium-dichalcogenide monolayers, the significant Rashba splitting with an enhanced K-point vertical splitting can be effectively introduced by a strong SOC in VSeTe monolayer, which simultaneously represents the largest net spin of 1.64 (ћ/2) per unit cell. The present study provides a normative scheme for first-principles electronic structure calculations of spintronic low-dimensional materials, and suggests a prospective extension of two-dimensional compound materials applied to spintronics.
ISSN: 2079-4991
DOI: 10.3390/nano12030382
Schools: School of Electrical and Electronic Engineering 
Rights: © 2022 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https:// 4.0/).
Fulltext Permission: open
Fulltext Availability: With Fulltext
Appears in Collections:EEE Journal Articles

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