Tuning properties of amorphous boron via hydrogenation: An ab initio study

Durandurdu M.

Journal of Non-Crystalline Solids, vol.673, 2026 (SCI-Expanded) identifier

  • Publication Type: Article / Article
  • Volume: 673
  • Publication Date: 2026
  • Doi Number: 10.1016/j.jnoncrysol.2025.123874
  • Journal Name: Journal of Non-Crystalline Solids
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, PASCAL, Aerospace Database, Chemical Abstracts Core, Chimica, Communication Abstracts, Compendex, INSPEC, Metadex, Civil Engineering Abstracts
  • Keywords: Ab initio, Amorphous, Boron, Energy, Hydrogenation
  • Abdullah Gül University Affiliated: Yes

Abstract

Ab 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 (≈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.