First-principles theoretical study of optical properties of oxygen-doped II-VI semiconductors
First-principles theoretical study of optical properties of oxygen-doped II-VI semiconductors
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氧掺杂II-VI族半导体光学性质的第一性原理理论研究
DOI：
10.1002/pssc.201300557
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发表时间：
2014
期刊：
影响因子：
--
通讯作者：
T. Nakayama
中科院分区：
文献类型：
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作者：
M. Ishikawa;T. Nakayama
通过第一性原理计算研究了氧在锌族II-VI族半导体中的掺杂特性。我们发现 ZnS 和 ZnSe 发生了较大的带隙还原，而 ZnTe 的还原很少，并且在带隙中出现了深层次的氧。这种差异反映了主体阳离子 (Zn) 4s 轨道和氧 (O) 3s 轨道态的能量位置顺序。我们还计算了光吸收光谱ε2(ω)，发现由于深能级的局域性质，与氧相关的跃迁在ZnTe中很强，而在ZnS和ZnSe中，由于O和II-VI半导体的未占据态的强杂化，跃迁嵌入在带间吸附中。 （© 2014 WILEY‐VCH Verlag GmbH & Co. KGaA，魏因海姆）
Doping 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)