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首页> 外文期刊>Materials science in semiconductor processing >First principles study of structural, electronic and optical properties of indium gallium nitride arsenide lattice matched to gallium arsenide
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First principles study of structural, electronic and optical properties of indium gallium nitride arsenide lattice matched to gallium arsenide

机译：与砷化镓匹配的氮化铟镓砷晶格的结构，电子和光学性质的第一原理研究

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First principles calculations in the framework of the full-potential linearized augmented plane wave (FP-LAPW) scheme have been carried out. The dilute-nitride zinc blende (InxGa1-xNyAs1-y) was modeled at selected nitrogen compositions of y=3.125%, 6.25% and 9.375% lattice matched to gallium arsenide (GaAs). We pay attention to the InxGa1-xNyAs1-y alloy which can be perfectly lattice matched to the GaAs over its entire compositional range. In our study, this is achieved when a condition y similar to 2.7x is maintained. The band structure calculations were performed with and without relaxation by using the generalized gradient approximation of Engel and Vosko (EV-GGA) as well as by the modified Becice-Johnson potential exchange (TB-mBJ). The action of the localized potential of subsisted nitrogen atoms was attributed to effect of relaxation. Increasing both indium and nitrogen compositions leads to decreasing energy band gap. In addition a band anti-crossing model (BAC) was also adopted to study the composition dependence of the direct band gap of quaternary alloys, building a bridge between their electronic and linear optical properties. (C) 2014 Elsevier Ltd. All rights reserved.
机译：在全电位线性化增强平面波（FP-LAPW）方案框架内进行了第一性原理计算。稀氮化锌混合物（InxGa1-xNyAs1-y）以与砷化镓（GaAs）匹配的y = 3.125％，6.25％和9.375％晶格的选定氮成分建模。我们关注InxGa1-xNyAs1-y合金，该合金可以在其整个成分范围内与GaAs完美晶格匹配。在我们的研究中，当条件y类似于2.7x时，就可以实现这一点。通过使用Engel和Vosko的广义梯度近似（EV-GGA）以及修改后的Becice-Johnson势能交换（TB-mBJ），可以在有或没有松弛的情况下进行能带结构计算。存在的氮原子的局部电位的作用归因于弛豫的影响。铟和氮组成的增加都会导致能带隙的减小。此外，还采用了带抗交叉模型（BAC）研究四元合金直接带隙的成分依赖性，在其电子和线性光学性质之间架起了一座桥梁。 （C）2014 Elsevier Ltd.保留所有权利。

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