Abstract
AbstractOxygen doping into zinc‐family II‐VI semiconductors is 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. It is shown that such difference reflects the order of energy positions of host cation (Zn) 4s‐orbital and oxygen (O) 3s‐orbital states. We also study the electronic states and stability of oxy‐gen pair. By calculating the formation energy of O pair, we found that O dopants prefer to locate isolated. This is because O atom has so small radius that the pairing pro‐motes a large elastic strain in host system, which feature is in contrast to the case of N pair in III‐V systems.
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