论文部分内容阅读
采用第一性原理模拟计算纤锌矿结构GaN半导体中InN量子点的结构性质。建立64和128个原子的超原胞量子点模型,进行结构优化以获得稳定的吻合实际的系统,并模拟分析电子结构。从态密度空间分布图看到不同轴向的量子势阱形状各异、深度不一,说明量子点的限域效应存在着各向异性的特点。c轴极化方向引起量子点结构带边的弯曲形状与传统的量子阱结构不同,使得电子空穴没有发生空间分离,有利于电子空穴的跃迁几率的提高。
First-principles simulation of the structural properties of InN quantum dots in wurtzite-structured GaN semiconductors was performed. The supercell quantum dot model of 64 and 128 atoms was established, the structure was optimized to get a stable and consistent system, and the electronic structure was simulated. From the spatial density distribution of state density, we can see the different shapes and different depths of the quantum potential wells in different axial directions, indicating the anisotropic characteristics of the quantum field effect. The c-axis polarization causes the curved shape of the band edge of the quantum dot structure to be different from that of the conventional quantum well structure, so that there is no spatial separation of the electron holes and the increase of the transition probability of the electron holes.