Abstract
Based on density functional theory (DFT) within the generalized gradient approximation (GGA) using the CASTEP code, we calculated the formation energy of a Cu vacancy, as well as the band structure and the optical properties of β-CuSCN with Cu vacancies. Removal a Cu atom from the 32-site and the 72-site supercell results in an enlargement of the band-gap and a slight relaxation in the lattice parameter. An accepter level above the valence band maximum is observed in the 32-site supercell with a Cu vacancy, which results in the onset of a small absorption pre-peak at 0.65 eV.
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Ji, W., Yue, GQ., Ke, FS. et al. Electronic structures and optical properties of CuSCN with Cu vacancies. Journal of the Korean Physical Society 60, 1253–1257 (2012). https://doi.org/10.3938/jkps.60.1253
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DOI: https://doi.org/10.3938/jkps.60.1253