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Author:

Xu, Li-Chun (Xu, Li-Chun.) | Wang, Ru-Zhi (Wang, Ru-Zhi.) (Scholars:王如志) | Liu, Li-Min (Liu, Li-Min.) | Chen, Yuan-Ping (Chen, Yuan-Ping.) | Wei, Xiao-Lin (Wei, Xiao-Lin.) | Yan, Hui (Yan, Hui.) | Lau, Woon-Ming (Lau, Woon-Ming.)

Indexed by:

EI Scopus SCIE

Abstract:

CuInSe2 (CIS) has been widely studied because of its potential applications in photovoltaics, and the phase structure is believed to significantly affect its electronic and optical properties. A new wurtzite-type phase of CIS is predicted by density functional theory calculations combined with evolutionary methodology. In contrast to the common chalcopyrite CIS, Cu atoms of the predicted phase form new bonds with Se atoms derived from the interaction with the second nearest neighbor due to symmetry, and such new bonding results in beneficial band structure for both electron transition and transport because of the delocalized Cu-d electrons. The calculated absorption spectrum of the new phase further reveals an improvement in light absorption index over that of the chalcopyrite phase under near-infrared and visible light. Thus the wurtzite-type CIS has advantageous electronic and optical properties and is a highly efficient active layer material for high-performance solar cells.

Keyword:

Author Community:

  • [ 1 ] [Xu, Li-Chun]Beijing Univ Technol, Coll Mat Sci & Engn, Beijing 100124, Peoples R China
  • [ 2 ] [Wang, Ru-Zhi]Beijing Univ Technol, Coll Mat Sci & Engn, Beijing 100124, Peoples R China
  • [ 3 ] [Yan, Hui]Beijing Univ Technol, Coll Mat Sci & Engn, Beijing 100124, Peoples R China
  • [ 4 ] [Wang, Ru-Zhi]Beijing Computat Sci Res Ctr, Beijing 100084, Peoples R China
  • [ 5 ] [Liu, Li-Min]Beijing Computat Sci Res Ctr, Beijing 100084, Peoples R China
  • [ 6 ] [Chen, Yuan-Ping]Beijing Computat Sci Res Ctr, Beijing 100084, Peoples R China
  • [ 7 ] [Wei, Xiao-Lin]Beijing Computat Sci Res Ctr, Beijing 100084, Peoples R China
  • [ 8 ] [Lau, Woon-Ming]Beijing Computat Sci Res Ctr, Beijing 100084, Peoples R China
  • [ 9 ] [Chen, Yuan-Ping]Xiangtan Univ, Dept Phys, Xiangtan 411105, Peoples R China
  • [ 10 ] [Wei, Xiao-Lin]Xiangtan Univ, Dept Phys, Xiangtan 411105, Peoples R China
  • [ 11 ] [Liu, Li-Min]Chengdu Green Energy & Green Mfg Technol R&D Ctr, Chengdu 610207, Sichuan, Peoples R China
  • [ 12 ] [Lau, Woon-Ming]Chengdu Green Energy & Green Mfg Technol R&D Ctr, Chengdu 610207, Sichuan, Peoples R China

Reprint Author's Address:

  • 王如志

    [Wang, Ru-Zhi]Beijing Univ Technol, Coll Mat Sci & Engn, Beijing 100124, Peoples R China

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Source :

JOURNAL OF MATERIALS CHEMISTRY

ISSN: 0959-9428

Year: 2012

Issue: 40

Volume: 22

Page: 21662-21666

JCR Journal Grade:1

CAS Journal Grade:1

Cited Count:

WoS CC Cited Count: 27

SCOPUS Cited Count: 30

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 4

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