Nanotechnology Engineering and Materials Science and Mechanical Engineering Program, Abdullah Gül University, Kayseri, Turkey.
J Mol Model. 2023 Mar 10;29(4):92. doi: 10.1007/s00894-023-05491-x.
By means of ab initio molecular dynamics simulations, possible boron-rich amorphous silicon borides (BSi, 0.5 ≤ n ≤ 0.95) are generated and their microstructure, electrical properties and mechanical characters are scrutinized in details. As expected, the mean coordination number of each species increases progressively and more closed packed structures form with increasing B concentration. In all amorphous models, pentagonal pyramid-like configurations are observed and some of which lead to the development of B and BSi icosahedrons. It should be noted that the BSi icosahedron does not form in any crystalline silicon borides. Due to the affinity of B atoms to form cage-like clusters, phase separations (Si:B) are perceived in the most models. All simulated amorphous configurations are a semiconducting material on the basis of GGA+U calculations. The bulk modulus of the computer-generated amorphous compounds is in the range of 90 GPa to 182 GPa. As predictable, the Vickers hardness increases with increasing B content and reaches values of 25-33 GPa at 95% B concentration. Due to their electrical and mechanical properties, these materials might offer some practical applications in semiconductor technologies.
The density functional theory (DFT) based ab initio molecular dynamics (AIMD) simulations were used to generate B-rich amorphous configurations.
通过从头分子动力学模拟，生成了富硼非晶硅硼化物（BSi，0.5≤n≤0.95）的可能结构，并详细研究了它们的微观结构、电学性能和力学性质。正如预期的那样，随着硼浓度的增加，每个物种的平均配位数逐渐增加，形成更紧密堆积的结构。在所有非晶模型中，都观察到了五棱锥状构型，其中一些导致了 B 和 BSi 二十面体的形成。值得注意的是，BSi 二十面体不会在任何晶态硅硼化物中形成。由于 B 原子形成笼状簇的亲和力，在大多数模型中都观察到了相分离（Si:B）。所有模拟的非晶构型都是基于 GGA+U 计算的半导体材料。计算机生成的非晶化合物的体弹模量在 90 GPa 到 182 GPa 范围内。正如所料，维氏硬度随硼含量的增加而增加，在 95%硼浓度时达到 25-33 GPa。由于它们的电学和力学性能，这些材料可能在半导体技术中具有一些实际应用。
基于密度泛函理论（DFT）的从头分子动力学（AIMD）模拟用于生成富硼非晶结构。
