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首页> 外文期刊>Journal of Non-Crystalline Solids: A Journal Devoted to Oxide, Halide, Chalcogenide and Metallic Glasses, Amorphous Semiconductors, Non-Crystalline Films, Glass-Ceramics and Glassy Composites >Electronic structure and interfacial properties of Ge nanoclusters embedded in amorphous silica
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Electronic structure and interfacial properties of Ge nanoclusters embedded in amorphous silica

机译：嵌入无定形二氧化硅中的Ge纳米团簇的电子结构和界面性质

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摘要

Silicon and germanium nanoparticles embedded in silica glass matrix have shown intriguing photoluminescence properties different from bulk crystals. In this paper, we report structural and electronic properties of a series diamond-structured germanium nanoparticles (diameter up to 1.6 nm) embedded in silica glass matrix obtained from periodic ab initio density functional theory (DFT) calculations based on models generated using the bond-switching algorithm. These large-scale DFT calculations involved hundreds of atoms and the results provide detailed atomic and electronic structural information of the embedded system including the semiconductor/glass interfaces. It was found that there exists 2-3% tensile strain in the embedded germanium nanocluster. The valance band and conduction band electron density distributions are mostly localized on the germanium cluster, different from silicon clusters. Particle size dependence of bandgap, i.e. the quantum confinement effect, has been observed in the embedded systems. The germanium/silica interfacial band energies are found to be around 1 J/m~2 from DFT calculations.
机译：嵌入在石英玻璃基体中的硅和锗纳米粒子显示出与块状晶体不同的迷人的光致发光特性。在本文中，我们报告了通过周期性的从头算密度函数理论（DFT）计算得出的，嵌入在硅胶玻璃基质中的一系列金刚石结构的锗纳米颗粒（直径最大为1.6 nm）的结构和电子性能（使用键-切换算法。这些大规模DFT计算涉及数百个原子，结果提供了嵌入式系统（包括半导体/玻璃界面）的详细原子和电子结构信息。发现在嵌入的锗纳米簇中存在2-3％的拉伸应变。价带和导带的电子密度分布大多位于锗簇上，与硅簇不同。在嵌入式系统中已经观察到带隙的粒度依赖性，即量子限制效应。通过DFT计算发现锗/二氧化硅界面带能约为1J / m〜2。

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