{"title":"Two-Dimensional Magnetic Semiconductors by Substitutional Doping of Monolayer PtS2","authors":"Zeyneb Bordjiba, Paresh C. Rout, Minglei Sun, Athmane Meddour, Udo Schwingenschlögl","doi":"10.1021/acsaelm.4c01196","DOIUrl":null,"url":null,"abstract":"Using first-principles calculations, we study the electronic and magnetic properties of monolayer PtS<sub>2</sub> doped substitutionally with 3d transition metals. We obtain nonmagnetic semiconductors by doping with Ti and Ni, half-metals by doping with V and Cr, ferromagnetic semiconductors by doping with Co, and antiferromagnetic semiconductors by doping with Mn and Fe. Total magnetic moments of up to 3 μ<sub>B</sub> are created. The Curie temperature is determined by means of a Heisenberg model in the mean-field approximation and adopting Monte Carlo simulations. 1T phase transition-metal dichal-cogenides turn out to be a promising platform for realizing two-dimensional magnetic semiconductors.","PeriodicalId":3,"journal":{"name":"ACS Applied Electronic Materials","volume":null,"pages":null},"PeriodicalIF":4.3000,"publicationDate":"2024-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"ACS Applied Electronic Materials","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.1021/acsaelm.4c01196","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"ENGINEERING, ELECTRICAL & ELECTRONIC","Score":null,"Total":0}
引用次数: 0
Abstract
Using first-principles calculations, we study the electronic and magnetic properties of monolayer PtS2 doped substitutionally with 3d transition metals. We obtain nonmagnetic semiconductors by doping with Ti and Ni, half-metals by doping with V and Cr, ferromagnetic semiconductors by doping with Co, and antiferromagnetic semiconductors by doping with Mn and Fe. Total magnetic moments of up to 3 μB are created. The Curie temperature is determined by means of a Heisenberg model in the mean-field approximation and adopting Monte Carlo simulations. 1T phase transition-metal dichal-cogenides turn out to be a promising platform for realizing two-dimensional magnetic semiconductors.
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