Crystal structure of Cu$_2$Te predicted within adaptive genetic algorithm

ORAL

Abstract

Cu$_2$Te is one of the most commonly used conductive back-contacting materials for high-efficiency CdTe-based solar cells. However, the detailed crystal structure of Cu$_2$Te is still undetermined blocking property investigations of the Cu$_2$Te-based solar cell systems. Some models have been proposed but all of them have positive formation energy [1]. We have performed adaptive genetic algorithm crystal structure search to find low energy crystal structures of Cu$_2$Te. We found a new layered-structure edged by Te atoms with negative formation energy from first-principles calculations within local density approximation. This layered structure consists of tilted Cu$_2$Te ribbon arrays. Structural and electronic properties of the newly found Cu$_2$Te structure will be discussed in detail.\\[4pt] [1] J. L. F. Da Silva, S.-H. Wei, J. Zhou, and X. Wu, Appl. Phys. Lett. 91, 091902 (2007)

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Authors

  • Kai-Ming Ho

    Iowa State University, Ames Laboratory, US DOE and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011, USA, Ames Laboratory and Iowa State University, Ames Laboratory, Ames Laboratory-US Department of Energy, and Department of Physics and Astronomy, Iowa State University, Ames, Iowa, 50011, USA

  • Manh Cuong Nguyen

    Ames Laboratory, US DOE and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011, USA

  • Jin-Ho Choi

    ICQD, Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui, 230026, China, University of Science and Technology of China

  • Cai-Zhuang Wang

    Iowa State University, Ames Laboratory, US DOE and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011, USA, Ames Laboratory and Iowa State University, Ames Laboratory, Ames Laboratory-US Department of Energy, and Department of Physics and Astronomy, Iowa State University, Ames, Iowa, 50011, USA

  • Xin Zhao

    Ames Laboratory, US DOE and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011, USA

  • Zhenyu Zhang

    University of Science and Technology of China, ICQD, Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui, 230026, China, Univ. of Sci. \& Tech. of China, Harvard University, Univ of Science \& Technology of China \& Univ of Texas at Austin, ICQD, Hefei National Laboratory for Physical Sciences at Microscales, University of Science and Technology of China, ICQD, Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026, China