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Title: Computational discovery of ferromagnetic semiconducting single-layer CrSnTe 3

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 CrSnTe 3 (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 CrSiTe 3 (90K) and CrGeTe 3 (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. Lastly, our study provides an intuitive approach to understand and design novel single-layer magnetic semiconductors for a wide range of spintronics and energy applications.

Authors:
 [1];  [1];  [1];  [1]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1190745
Alternate Identifier(s):
OSTI ID: 1198661
Grant/Contract Number:  
AC05-00OR22725; TG-DMR140067
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Volume: 92; Journal Issue: 3; Journal ID: ISSN 1098-0121
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Zhuang, Houlong L., Xie, Yu, Kent, P. R. C., and Ganesh, P. Computational discovery of ferromagnetic semiconducting single-layer CrSnTe3. United States: N. p., 2015. Web. doi:10.1103/PhysRevB.92.035407.
Zhuang, Houlong L., Xie, Yu, Kent, P. R. C., & Ganesh, P. Computational discovery of ferromagnetic semiconducting single-layer CrSnTe3. United States. doi:10.1103/PhysRevB.92.035407.
Zhuang, Houlong L., Xie, Yu, Kent, P. R. C., and Ganesh, P. Mon . "Computational discovery of ferromagnetic semiconducting single-layer CrSnTe3". United States. doi:10.1103/PhysRevB.92.035407. https://www.osti.gov/servlets/purl/1190745.
@article{osti_1190745,
title = {Computational discovery of ferromagnetic semiconducting single-layer CrSnTe3},
author = {Zhuang, Houlong L. and Xie, Yu and Kent, P. R. C. and Ganesh, P.},
abstractNote = {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 (90K) 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. Lastly, our study provides an intuitive approach to understand and design novel single-layer magnetic semiconductors for a wide range of spintronics and energy applications.},
doi = {10.1103/PhysRevB.92.035407},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 3,
volume = 92,
place = {United States},
year = {2015},
month = {7}
}

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Cited by: 30 works
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    Works referencing / citing this record:

    Two-dimensional spintronics for low-power electronics
    journal, July 2019