Durandurdu, Murat2025-09-252025-09-2520181478-64351478-6443https://doi.org/10.1080/14786435.2018.1503425https://hdl.handle.net/20.500.12573/3233Durandurdu, Murat/0000-0001-5636-3183We report for the first time the atomic structure, electronic structure and mechanical properties of amorphous silicon hexaboride (a-SiB6) based on first-principles molecular dynamics simulation. The a-SiB6 model is generated from the melt and predominantly consists of pentagonal pyramid-like configurations and B-12 icosahedral molecules, similar to what has been observed in most boron-rich materials. The mean coordination number of B and Si atoms are 5.47 and 4.55, respectively. The model shows a semiconducting behaviour with a theoretical bandgap energy of 0.3eV. The conduction tail states are found to be highly localised and hence the n-type doping is suggested to be more difficult than the p-type doping for a-SiB6. The bulk modulus and Vickers hardness of a-SiB6 are estimated to be about 118 and 13-17GPa, respectively.eninfo:eu-repo/semantics/closedAccessAb InitioAmorphous MaterialsDisordered SystemsArticle10.1080/14786435.2018.15034252-s2.0-85050985553