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Title: Prediction of a New Phase of Cu x S near Stoichiometric Composition

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.
Authors:
 [1] ;  [1]
  1. Department of Physics, University of Texas at Arlington, Arlington, TX 76019, USA
Publication Date:
OSTI Identifier:
1273670
Grant/Contract Number:
XEJ-3-23232-01
Type:
Published Article
Journal Name:
International Journal of Photoenergy
Additional Journal Information:
Journal Volume: 2015; Related Information: CHORUS Timestamp: 2016-07-27 14:19:45; Journal ID: ISSN 1110-662X
Publisher:
Hindawi Publishing Corporation
Sponsoring Org:
USDOE
Country of Publication:
Egypt
Language:
English