Journal
PHYSICAL REVIEW LETTERS
Volume 111, Issue 16, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.111.165502
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Funding
- U.S. Department of Energy, Office of Basic Energy Science, Division of Materials Science and Engineering [DE-AC02-07CH11358]
- NRF [2012R1A6A3A03040199]
- NSFC [11034006, 11250110056]
- National Research Foundation of Korea [2012R1A6A3A03040199] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
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The stable crystal structures of two cuprous chalcogenides of Cu2X (X = Te or Se) are predicted using an adaptive genetic algorithm in combination with first-principles density functional theory calculations. Both systems are found to prefer a unique and previously unrecognized layered structure, with the total energies much lower than all structures proposed in the literature so far. The newly discovered structures are further shown to be dynamically and mechanically stable, and possess electronic properties consistent with existing experimental observations. In particular, their layered nature is expected to prevail over other structural forms at the interfaces of thin-film solar cells, and knowledge about the precise atomic structures of the interfaces is a prerequisite for achieving long-term stability and high efficiency of CdTe and Cu(In, Ga)Se-2 solar cells.
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