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

TitleNew Layered Structures of Cuprous Chalcogenides as Thin Film Solar Cell Materials: Cu2Te and Cu2Se
Publication TypeJournal Article
Year of Publication2013
AuthorsNguyen MC, Choi JH, Zhao X, Wang CZ, Zhang Z, Ho KM
Journal TitlePhysical Review Letters
Volume111
Pages165502
Date Published10
Type of ArticleArticle
ISBN Number0031-9007
Accession NumberWOS:000326119500007
Keywordsab-initio data, augmented-wave method, effective potentials, EFFICIENCY, metals, optimization
Abstract

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.

URL<Go to ISI>://WOS:000326119500007
DOI10.1103/PhysRevLett.111.165502