Computational discovery of ferromagnetic semiconducting single-layer CrSnTe3

Houlong Zhuang, Yu Xie, P. R.C. Kent, P. Ganesh

Research output: Contribution to journalArticle

90 Scopus citations

Abstract

Despite many single-layer materials being reported in the past decade, few of them exhibit magnetism. Here we perform first-principles calculations using accurate hybrid density functional methods (HSE06) to predict that single-layer CrSnTe3 (CST) is a ferromagnetic semiconductor, with band gaps of 0.9 and 1.2 eV for the majority and minority spin channels, respectively. We determine the Curie temperature as 170 K, significantly higher than that of single-layer CrSiTe3 (90 K) and CrGeTe3 (130 K). This is due to the enhanced ionicity of the Sn-Te bond, which in turn increases the superexchange coupling between the magnetic Cr atoms. We further explore the mechanical and dynamical stability and strain response of this single-layer material for possible epitaxial growth. Our study provides an intuitive approach to understand and design single-layer magnetic semiconductors for a wide range of spintronics and energy applications.

Original languageEnglish (US)
Article number035407
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume92
Issue number3
DOIs
StatePublished - Jul 6 2015
Externally publishedYes

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ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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