| Title: | (Cu2S2)(Sr3SC2O5)-A Layered, Direct Band Gap, p-Type Transparent Conducting Oxychalcogenide: A Theoretical Analysis.
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| Authors: | Scanlon D.O. and Watson, G.W., 2009 |
| Abstract: | Development of a p-type TCO to rival the high-performance n-type TCOs presently utilized in many applications is one of the grand challenges for materials scientists. However, most of the p-type TCOs fabricated to date have suffered from limited hole mobilities, low conductivities, and indirect band gaps. Recently, [Cu2S2][Sr3Sc2O5] has been identified as a possible p-type TCO material, with improved hole mobility. In this article, we study the geometry and electronic structure of [Cu2S2][Sr3Sc2O5] using both GGA + U and HSE06 . We show conclusively that [Cu2S2][Sr3Sc2O5] is a direct band gap material, with a hole effective mass at the valence band maximum that indicates the potential for good p-type conductivity, consistent with the reported experimental results. These results are discussed in relation to other p-type TCO materials. |
| ICHEC Project: | Electronic Structure Studies of Transparent Semiconductors |
| Publication: | Chemistry of Materials, 21, 5435-5442 |
| URL: | http://doi.org/10.1021/cm902260b |
| Status: | Published |
