Durandurdu, Murat2025-12-212025-12-2120260022-30931873-4812https://doi.org/10.1016/j.jnoncrysol.2025.123874https://hdl.handle.net/20.500.12573/5725Ab initio simulations are employed to investigate the structural, mechanical, and electronic properties of hydrogenated amorphous boron (a-B:H) across a range of hydrogen concentrations (approximate to 6-21 at.%). The results indicate that pentagonal-like boron clusters constitute the primary structural motifs. The bonding environment consists of both B-H terminal bonds and B-H-B bridging bonds, with the fraction of bridging bonds ranging from 10 % to 16 %. Increasing the hydrogen content leads to a reduction in density and bulk modulus, accompanied by a systematic widening of the electronic band gap. These results demonstrate that hydrogen incorporation profoundly modifies the atomic structure, softens the network, and enhances the semiconducting character of a-B:H, highlighting the tunability of properties in boron-based amorphous materials.eninfo:eu-repo/semantics/closedAccessBoronAmorphousHydrogenationEnergyAb InitioArticle10.1016/j.jnoncrysol.2025.1238742-s2.0-105022263248