N-doping induced band-gap reduction in III-V semiconductors: First-principles calculations
N-doping induced band-gap reduction in III-V semiconductors: First-principles calculations
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N 掺杂引起的 III-V 族半导体带隙减小：第一原理计算
DOI：
10.1002/pssc.201000578
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发表时间：
2011
期刊：
影响因子：
--
通讯作者：
M. Ishikawa
中科院分区：
文献类型：
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作者：
Yoichi Ogata;Kosuke Koshida and Goro Mizutani;M. Ishikawa
氮掺杂通常会导致III-V族半导体的带隙减小。为了理解其起源和特征，通过第一性原理计算研究了还原的化学趋势，并比较了各种III-V族化合物的情况。我们发现，III-V族半导体至少可以分为两类; InP、InAs、InSb、GaAs和GaSb的带隙减小较大，而AlAs、AlP、AlSb和GaP的带隙几乎没有减小，并且出现了深能级的氮。结果表明，这种差异反映了主体阳离子s-轨道和氮3s-轨道态的能量位置顺序。反射轨道杂化源于这种差异，计算的光谱在吸收边缘附近显示出不同的特征（© 2011 WILEY-VCH Verlag GmbH & Co. KGaA，魏因海姆）
Nitrogen doping often induces the band‐gap reduction for III‐V semiconductors. To understand its origin and feature, the chemical trend of reduction is studied by the first‐principles calculation with comparing the cases of various III‐V compounds. We found that III‐V semiconductors are categorized al least into two groups; the large band‐gap reduction occurs for InP, InAs, InSb, GaAs, and GaSb, while there is little reduction and appears a deep level of nitrogen in the band gap for AlAs, AlP, AlSb, and GaP. It is shown that such difference reflects the order of energy positions of host cation s‐orbital and the nitrogen 3s‐orbital states. Reflecting orbital hybridization originated from such difference, calculated optical spectra show different features near absorption edges (© 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)