论文标题
四面体无定形半导体中的延长范围：无定形硅的情况
Extended-range order in tetrahedral amorphous semiconductors: The case of amorphous silicon
论文作者
论文摘要
本文报告了使用从蒙特卡洛和分子界模拟获得的超大原子模型的无定形硅（$ a-si）的原子配对函数中存在扩展范围的顺序。扩展范围的顺序以径向振荡的形式表现在20-40 Angstrom的长度上，通过直接分析遥远坐标壳中原子的径向分布，并将其与来自SI原子的一类部分的SI网络和Crystalline Silive sility silicon silicon的构造相同，从而与信息相同。该研究表明，延伸范围的径向振荡主要源于从前几个原子壳到最高40埃埃斯特罗姆的径向顺序的传播。这些振荡对结构因子中第一个尖锐衍射峰（FSDP）的影响是通过获得$ a $ a-si的静态结构因子的半分析表达来解决的，并计算出与远距离壳的辐射信息截断相关的FSDP强度误差的估计值。结果表明，扩展范围的振荡对FSDP的位置和强度没有任何明显的影响，FSDP的位置和强度主要由无定形硅中的中等范围的原子相关性（高达20盎司）的长度约为20。
This paper reports the presence of extended-range ordering in the atomic pair-correlation function of amorphous silicon ($a$-Si) using ultra-large atomistic models obtained from Monte Carlo and molecular-dynamics simulations. The extended-range order manifests itself in the form of radial oscillations, on the length scale of 20-40 angstrom, which are examined by directly analyzing the radial distribution of atoms in distant coordination shells and comparing the same with those from a class of partially-ordered networks of Si atoms and disordered configurations of crystalline silicon from an information-theoretic point of view. The study suggests that the extended-range radial oscillations principally originate from the propagation of radial ordering from the first few atomic shells to a distance of up to 40 angstrom. The effect of these oscillations on the first sharp diffraction peak (FSDP) in the structure factor is addressed by obtaining a semi-analytical expression for the static structure factor of $a$-Si, and calculating an estimate of the error of the intensity of the FSDP associated with the truncation of radial information from distant shells. The results indicate that the extended-range oscillations do not have any noticeable effects on the position and intensity of the FSDP, which are primarily determined by the medium-range atomic correlations of up to a length of 20 angstrom in amorphous silicon.
