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Title: New Layered Structures of Cuprous Chalcogenides as Thin Film Solar Cell Materials: Cu2Te and Cu2Se

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)Se2 solar cells.
Authors:
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Publication Date:
OSTI Identifier:
1127325
Report Number(s):
IS-T-8122
Journal ID: ISSN 0031--9007
DOE Contract Number:
AC02-07CH11358
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Review Letters; Journal Volume: 111; Journal Issue: 16
Publisher:
American Physical Society (APS)
Research Org:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org:
USDOE Office of Science (SC)
Country of Publication:
United States
Language:
English
Subject:
14 SOLAR ENERGY