First-principles study on the conduction band electron states of GaAsN alloys
First-principles study on the conduction band electron states of GaAsN alloys
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GaAsN合金导带电子态的第一性原理研究
DOI：
10.1002/pssc.201300531
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发表时间：
2014
期刊：
影响因子：
--
通讯作者：
K. Sakamoto and H. Yaguchi
中科院分区：
文献类型：
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作者：
G. Sazaki;H. Asakawa;K. Nagashima;S. Nakatsubo;Y. Furukawa;岡澤重信，西口浩司，田中智行;K. Sakamoto and H. Yaguchi
我们基于第一性原理计算分析了GaAsN合金最低导带的电子态。为了研究电子有效质量的氮浓度依赖性，我们使用全势密度泛函理论程序计算了GaAsN合金的电子结构。计算的有效质量的GaAsN与稀氮浓度是大约两倍的GaAs。此外，有效质量被发现随氮浓度的增加而减少，虽然它总是比GaAs重。此外，我们计算了GaAsN的态密度，以研究有效质量下降的原因是什么。我们的计算表明从GaAs到GaAsN的物理性质的不连续性，并提供了一个重要的洞察GaAsN合金的导带态的形成。（© 2014 WILEY‐VCH Verlag GmbH & Co. KGaA，魏因海姆）
We have analyzed the electronic states of the lowest conduction band of GaAsN alloys based on the first‐principles calculation. In order to study the nitrogen concentration dependence of the electron effective mass, we calculated the electronic structure of GaAsN alloys using a full‐potential density functional theory program. The calculated effective mass of GaAsN with a dilute nitrogen concentration is about twice as heavy as that of GaAs. In addition, the effective mass is found to decrease with increasing nitrogen concentration although it is always heavier than that of GaAs. In addition, we calculated the density of states of GaAsN to examine what the cause of the decrease in the effective mass is. Our calculations suggest the discontinuity of the physical property from GaAs to GaAsN and provide an important insight into the formation of the conduction band states of GaAsN alloys. (© 2014 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)