Effects of atomic substitutional doping on electronic structure of monolayer Janus WSeTe

Author:

Zhang De-He,Zhou Wen-Zhe,Li Ao-Lin,Ouyang Fang-Ping, , ,

Abstract

Based on the first principles calculations, the effects of substitutional doping of nitrogen, halogen and 3d transition metal elements on the electronic structure of monolayer Janus transition metal dichalcogenides WSeTe are studied in this paper, where the VASP software package is used based on density functional theory to perform calculations through using both the projector augmented wave method and the GGA-PBE functional method. A monolayer WSeTe hexagonal crystal system with 4 × 4 supercells is established, which contains 48 atoms. When VA (VIIA) element substitutes for monolayer WSeTe, one of the Se atoms is replaced with a nitrogen (halogen) atom; when the 3d transition metal element substitutes for monolayer WSeTe, one of the W atoms is replaced with a transition metal atom. Through the analysis of band structure, charge transfer and magnetism, it is found that VA (VIIA) nonmetallic elements doped monolayer WSeTe due to the introduction of the hole (electronic) doped, makes the Fermi level shift downward (upward), thus transforming into a p(n) type semiconductor. The Ti and V element substitutional doped monolayer WSeTe will present semiconductor-metal transformation. A doping for each of Cr, Co, Mn, Fe element doesn’t lead semiconductor material properties to change, but the each of Co, Mn, Fe element doped monolayer WSeTe can create a band gap of less than 20 meV. The VIIA (VA) non-metallic element and 3d transition metal element doped monolayer WSeTe will not have a huge influence on the original geometric structure of the material. Due to the charge transfer and doped atoms on the top of the valence band hybridization phenomenon, the Rashba spin splitting intensity near the <i>Γ</i> point of the top valence band increases with the increase of the atomic number of the doped atoms in the same main group when VIIA and VA non-metallic elements are doped. Moreover, the increase in atomic number and charge transfer have a greater influence on the strength of Rashba spin-orbit coupling than the change in electronegativity. The 3d transition metal element substitution doped single-layer WSeTe has obvious spin polarization phenomenon, which produces valley polarization near the Fermi level and introduces magnetism. In particular, since Cr-doped WSeTe retains the original semiconductor properties of WSeTe and has a large energy valley polarization, it may have a wide range of applications, such as in the field of spintronic devices. The monolayer WSeTe doped separately with Cr, Mn and Fe element produces an impurity band with fully polarized spin electrons in the band gap. The results are of great significance in systematically understanding the properties of monolayer WSeTe doping model and can provide theoretical reference for designing the monolayer WSeTe based electronic devices.

Publisher

Acta Physica Sinica, Chinese Physical Society and Institute of Physics, Chinese Academy of Sciences

Subject

General Physics and Astronomy

同舟云学术

1.学者识别学者识别

2.学术分析学术分析

3.人才评估人才评估

"同舟云学术"是以全球学者为主线,采集、加工和组织学术论文而形成的新型学术文献查询和分析系统,可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容,当前同舟云学术共收录了国内外主流学术期刊6万余种,收集的期刊论文及会议论文总量共计约1.5亿篇,并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询!咨询电话:010-8811{复制后删除}0370

www.globalauthorid.com

TOP

Copyright © 2019-2024 北京同舟云网络信息技术有限公司
京公网安备11010802033243号  京ICP备18003416号-3