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A DFT study of pressure-induced phase transitions, structural and electronic properties of Cu2ZnSnS4.

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Title: A DFT study of pressure-induced phase transitions, structural and electronic properties of Cu2ZnSnS4.
Authors: Zhao, Yifen1,2, Li, Decong3, Liu, Zuming1,2
Source: Modern Physics Letters B. Jun2016, Vol. 30 Issue 16, p-1. 13p.
Subjects: Kesterite, Stannite, Electronic structure, Molecular structure, Density functional theory, Phase transitions
Abstract: The structural properties, phase transitions, and electronic structures of Cu2ZnSnS4 (CZTS) in the three structures have been researched using the first-principles density functional theory (DFT). The results indicate that the energies of stannite (ST) and pre-mixed Cu-Au (PMCA) CZTS are higher than those of kesterite (KS) CZTS, indicating that the KS CZTS is more stable. We found the phase transition pressure between the KS and ST structures of CZTS is about 32 GPa. Moreover, for KS- and PMCA-CZTS, there exists in the mischcrystal phase between 52 GPa and 65 GPa. The band structures show that the KS- and ST-CZTS are direct band gap semiconductors. The band gaps of three-type CZTS increase with increasing pressure, and the maximum band gap of KS and ST structures for CZTS occurs at 50 GPa. However, PMCA CZTS possesses metal property. Furthermore, the PMCA CZTS translates from metal to the indirect semiconductor with increasing pressure. The results play an important role in future experimental and theoretical work for CZTS materials. [ABSTRACT FROM AUTHOR]
Copyright of Modern Physics Letters B is the property of World Scientific Publishing Company and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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DbLabel: Engineering Source
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  Data: A DFT study of pressure-induced phase transitions, structural and electronic properties of Cu<subscript>2</subscript>ZnSnS<subscript>4</subscript>.
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  Data: <searchLink fieldCode="AR" term="%22Zhao%2C+Yifen%22">Zhao, Yifen</searchLink><relatesTo>1,2</relatesTo><br /><searchLink fieldCode="AR" term="%22Li%2C+Decong%22">Li, Decong</searchLink><relatesTo>3</relatesTo><br /><searchLink fieldCode="AR" term="%22Liu%2C+Zuming%22">Liu, Zuming</searchLink><relatesTo>1,2</relatesTo>
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  Data: <searchLink fieldCode="JN" term="%22Modern+Physics+Letters+B%22">Modern Physics Letters B</searchLink>. Jun2016, Vol. 30 Issue 16, p-1. 13p.
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  Data: <searchLink fieldCode="DE" term="%22Kesterite%22">Kesterite</searchLink><br /><searchLink fieldCode="DE" term="%22Stannite%22">Stannite</searchLink><br /><searchLink fieldCode="DE" term="%22Electronic+structure%22">Electronic structure</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+structure%22">Molecular structure</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Phase+transitions%22">Phase transitions</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: The structural properties, phase transitions, and electronic structures of Cu2ZnSnS4 (CZTS) in the three structures have been researched using the first-principles density functional theory (DFT). The results indicate that the energies of stannite (ST) and pre-mixed Cu-Au (PMCA) CZTS are higher than those of kesterite (KS) CZTS, indicating that the KS CZTS is more stable. We found the phase transition pressure between the KS and ST structures of CZTS is about 32 GPa. Moreover, for KS- and PMCA-CZTS, there exists in the mischcrystal phase between 52 GPa and 65 GPa. The band structures show that the KS- and ST-CZTS are direct band gap semiconductors. The band gaps of three-type CZTS increase with increasing pressure, and the maximum band gap of KS and ST structures for CZTS occurs at 50 GPa. However, PMCA CZTS possesses metal property. Furthermore, the PMCA CZTS translates from metal to the indirect semiconductor with increasing pressure. The results play an important role in future experimental and theoretical work for CZTS materials. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Modern Physics Letters B is the property of World Scientific Publishing Company and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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    Identifiers:
      – Type: doi
        Value: 10.1142/S0217984916501761
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      – Code: eng
        Text: English
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        PageCount: 13
        StartPage: -1
    Subjects:
      – SubjectFull: Kesterite
        Type: general
      – SubjectFull: Stannite
        Type: general
      – SubjectFull: Electronic structure
        Type: general
      – SubjectFull: Molecular structure
        Type: general
      – SubjectFull: Density functional theory
        Type: general
      – SubjectFull: Phase transitions
        Type: general
    Titles:
      – TitleFull: A DFT study of pressure-induced phase transitions, structural and electronic properties of Cu2ZnSnS4.
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            NameFull: Zhao, Yifen
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            NameFull: Li, Decong
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            NameFull: Liu, Zuming
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            – D: 20
              M: 06
              Text: Jun2016
              Type: published
              Y: 2016
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              Value: 02179849
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              Value: 30
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              Value: 16
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            – TitleFull: Modern Physics Letters B
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