Proceedings of nanoGe Spring Meeting 2022 (NSM22)
DOI: https://doi.org/10.29363/nanoge.nsm.2022.264
Publication date: 7th February 2022
Some Cu(I)-based oxides with delafossite structure have attracted attention as promising photocathode materials for photoelectrochemical water splitting due to their intrinsic p-type conductivity and good stability against photo-corrosion. Beside CuFeO2, which has been intensely studied and found to have some limitations, CuRhO2 is also of interest for its considerable stability and favorable energy gap. To obtain insight into the fundamental bulk and surface properties of CuRhO2 that are relevant to such application, we have studied the bulk and majority (001) surface of CuRhO2 in vacuum and electrochemical environment using first principles calculations. We examine the bulk electronic structure and intrinsic defects, the surface stability diagram and band alignment at the oxide-water interface, and the energetics of the hydrogen evolution reaction at the interface. Based on these results, a comparative analysis of the properties of CuRhO2 and CuFeO2 is presented.
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