Prediction of a New Phase of Cu _x S near Stoichiometric Composition

Journal Article · Thu Jan 01 00:00:00 EST 2015 · International Journal of Photoenergy

DOI:https://doi.org/10.1155/2015/478978· OSTI ID:1273670

Khatri, Prashant ^[1]; Huda, Muhammad N. ^[1]

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1. Department of Physics, University of Texas at Arlington, Arlington, TX 76019, USA

Cu ₂ S is known to be a promising solar absorber material due to its suitable band gap and the abundance of its constituent elements. Cu ₂ S is known to have complex phase structures depending on the concentration of Cu vacancies. Its instability of phases is due to favorable formation of Cu vacancies and the mobility of Cu atoms within the crystal. Understanding its phase structures is of crucial important for its application as solar absorber material. In this paper, we have predicted a new crystal phase of copper sulfide (Cu _x S) around chemical composition of $x=1.98$ by utilizing crystal database search and density functional theory. We have shown that this new crystal phase of Cu _x S is more favorable than low chalcocite structure even at stoichiometric composition of $x=2$ . However, Cu vacancy formation probability was found to be higher in this new phase than the low chalcocite structure.

• Sponsoring Organization: USDOE
• Grant/Contract Number: XEJ-3-23232-01
• OSTI ID: 1273670
• Journal Information: International Journal of Photoenergy, Journal Name: International Journal of Photoenergy Vol. 2015; ISSN 1110-662X
• Publisher: Hindawi Publishing Corporation
• Country of Publication: Egypt
• Language: English