Computational discovery of ferromagnetic semiconducting single-layer
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 (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.
- Authors:
-
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Publication Date:
- Research Org.:
- Oak Ridge National Laboratory (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. https://doi.org/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. https://doi.org/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 = {Mon Jul 06 00:00:00 EDT 2015},
month = {Mon Jul 06 00:00:00 EDT 2015}
}
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