A Generalized Bond Switching Monte Carlo method for amorphous structure generation

Amorphous semiconductors are used in many electronic devices. For Si and other highly covalent bond systems, the amorphous structures can be generated using the bond switching method. However, for other non-covalent amorphous materials, it becomes challenging to generate their atomic structures. In this work, we extend the bond switching method to various complex and ionic systems. This method can be used to transform a general ionic crystalline structure to an amorphous structure (such as HfO₂), or generate the amorphous structures without the crystalline counterparts such as carbon black. We also introduce additional terms in the Bond Switching Monte Carlo process to control the porosity of the amorphous system, such as the amorphous In₂O₃. In addition, the amorphous structure can be generated to reproduce the experimental pair correlation function. We have investigated the changes in coordination numbers of the Bond Switching Monte Carlo process, and analyzed the usability of this method depending on the ionicity of the system.