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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 >First principles study of oxygen-deficient centers in pure and Ge-doped silica
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First principles study of oxygen-deficient centers in pure and Ge-doped silica

机译：纯锗掺杂二氧化硅中缺氧中心的首要原理研究

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摘要

Using ab initio calculations on 108 atoms pure- and Ge-doped (2.8 mol%) silica-based supercells, we performed a statistical study on the electronic structure and energetic contribution of neutral oxygen vacancies, also named Oxygen Deficient Centers (ODCs). All the 72 oxygen sites in the amorphous silica (a-SiO_2) cell were considered as possible candidates for the formation of the vacancies leading to study 72 different Si-ODCs (SiSi bond) and 144 Ge-ODCs (GeSi bond). The distributions of structural parameters and formation energies of the ODCs were evaluated through Density Functional Theory calculations. The obtained parameters showed a wide distribution that can be mainly associated with the differences in the local environments surrounding the point defects. We show that the formation energies of Si and Ge-ODCs generated from the same oxygen site of our supercell are correlated. Moreover, the local asymmetry around the SiGe or GeSi bond can also affect their formation energies, providing a strong evidence for the influence of short-range environment on the ODC generation efficiency.
机译：通过对108个纯原子和掺Ge（2.8 mol％）的硅基超级电池进行从头算计算，我们对中性氧空位（也称为缺氧中心（ODC））的电子结构和能量贡献进行了统计研究。非晶硅（a-SiO_2）电池中的所有72个氧位被认为是形成空位的可能候选者，从而导致研究72种不同的Si-ODC（SiSi键）和144 Ge-ODC（GeSi键）。通过密度泛函理论计算，评估了ODC的结构参数和形成能的分布。所获得的参数显示出较宽的分布，这可能主要与围绕点缺陷的局部环境的差异有关。我们表明，从我们的超级电池的相同氧位产生的Si和Ge-ODC的形成能是相关的。此外，SiGe或GeSi键周围的局部不对称也会影响其形成能，这为短程环境对ODC产生效率的影响提供了有力的证据。

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