Abstract
AbstractDoping properties of oxygen into zinc‐family II‐VI semiconductors were studied by the first‐principles calculation. We found that a large band‐gap reduction occurs for ZnS and ZnSe, while there is little reduction and appears a deep level of oxygen in the band gap for ZnTe. Such difference was shown to reflect the order of energy positions of host cation (Zn) 4s‐orbital and oxygen (O) 3s‐orbital states. We also calculated photoabsorption spectra, ε2(ω), and found that oxygen‐related transitions are strong in case of ZnTe due to localized nature of deep level, while transitions are embedded in the band‐to‐band adsorption in cases of ZnS and ZnSe due to strong hybridization of unoccupied states of O and II‐VI semiconductors. (© 2014 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
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