Bolat, SüleymanDurandurdu, Murat2024-08-282024-08-2820241876990Xhttps://doi.org/10.1007/s12633-024-03005-9https://hdl.handle.net/20.500.12573/2349The structural and electrical characteristics of spherical amorphous silicon nanoparticles (Si-NPs) with radii ranging from 9 to 15 Å, and silicon nanoglasses (Si-NGs) formed by compressing identical-sized Si-NPs, are being investigated for the first-time using ab initio simulations. Analysis reveals predominantly fourfold coordination within Si-NPs, accompanied by noticeable coordination defects. The prevalence of fourfold coordination increases with increasing Si-NP size. Si-NGs, while exhibiting similar dominant fourfold coordination, possess a small fraction of coordination defects (5–8%) primarily concentrated at the interfaces of compressed Si-NPs. Si-NGs are found to have a more open structure compared to amorphous Si. This structural variation, along with observed distortions within Si-NGs, is hypothesized to contribute to a significant narrowing of their band gaps relative to amorphous Si.enginfo:eu-repo/semantics/closedAccessAmorphousSiliconNanoglassNanoparticleHigh pressurearticle1642634271