Amorphous silicon triboride: A first principles study

Ozlem A., Karacaoglan C., DURANDURDU M.

JOURNAL OF NON-CRYSTALLINE SOLIDS, cilt.536, 2020 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 536
  • Basım Tarihi: 2020
  • Doi Numarası: 10.1016/j.jnoncrysol.2020.119995
  • Dergi Adı: JOURNAL OF NON-CRYSTALLINE SOLIDS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, PASCAL, Aerospace Database, Chimica, Communication Abstracts, Compendex, INSPEC, Metadex, Civil Engineering Abstracts
  • Abdullah Gül Üniversitesi Adresli: Evet

Özet

Using ab initio molecular dynamics simulations, an amorphous silicon triboride (a-SiB3) network is generated and its atomic structure, electronic features and mechanical properties are compared with those of the crystal. The average coordination number of B and Si atoms in a-SiB3 is found as 5.8 and 4.6, correspondingly, close to 6.0 (B atom) and 5.0 (Si atom) in the crystal. A careful investigation reveals partial structural similarities around B atoms but not around Si atoms in both phases of SiB3. The presence of B-12, B11Si and B-10 molecules is witnessed in a-SiB3. The last two molecules, however, do not exist in the crystal. a-SiB3 is a semiconducting material. The bulk modulus of the ordered and disordered structures is projected to be 151 GPa and 131 GPa, respectively. The Vickers hardness of a-SiB3 is calculated to be similar to 13-15 GPa, less than similar to 20-25 GPa estimated for the crystal.