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First-principle study on electronic properties of gallium nitride and aluminium nitride nanowires

机译:氮化镓和氮化铝纳米线电子性质的第一原理研究

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In this work, one-dimensional wire structures of gallium nitride (GaN) and aluminium nitride (AlN) are studied by first-principle methods. These wire structures have interesting properties different from those of the bulks. We devised two types of wire structures named axial joint model and equatorial joint model. These initial structures are optimized and energy band structures of these optimized structures are calculated. The energy band gaps of GaN nanowires are 0.26 eV in the axial bond model and 0.08 eV in the equatorial one and those of AlN nanowires are 2.68 eV in the axial model and 0.16 eV in the equatorial one.
机译:在这项工作中,通过第一原理方法研究了氮化镓(GaN)和氮化铝(ALN)的一维线结构。这些线结构具有与块的有趣性质不同。我们设计了两种类型的轴向联合模型和赤道联合模型的线结构。这些初始结构是优化的,并且计算了这些优化结构的能带结构。 GaN纳米线的能带间隙在轴向粘合模型中为0.26eV,赤道1中的0.08eV和AlN纳米线的0.08eV在轴向模型中为2.68eV,在赤道1中为0.16eV。

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