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International Journal of Photoenergy
Volume 2015 (2015), Article ID 478978, 7 pages
Research Article

Prediction of a New Phase of CuxS near Stoichiometric Composition

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

Received 16 November 2014; Revised 15 January 2015; Accepted 3 March 2015

Academic Editor: Mahmoud M. El-Nahass

Copyright © 2015 Prashant Khatri and Muhammad N. Huda. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


Cu2S is known to be a promising solar absorber material due to its suitable band gap and the abundance of its constituent elements. Cu2S 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 (CuxS) around chemical composition of by utilizing crystal database search and density functional theory. We have shown that this new crystal phase of CuxS is more favorable than low chalcocite structure even at stoichiometric composition of . However, Cu vacancy formation probability was found to be higher in this new phase than the low chalcocite structure.