Amorphous boron phosphide: An ab initio investigation

BOLAT S., Durandurdu M.

JOURNAL OF NON-CRYSTALLINE SOLIDS, cilt.570, 2021 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 570
  • Basım Tarihi: 2021
  • Doi Numarası: 10.1016/j.jnoncrysol.2021.121006
  • Dergi Adı: JOURNAL OF NON-CRYSTALLINE SOLIDS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, PASCAL, Aerospace Database, Chemical Abstracts Core, Communication Abstracts, INSPEC, Metadex, Civil Engineering Abstracts
  • Anahtar Kelimeler: Amorphous, Boron phosphide, Chemical disorder, Ab initio, ELECTRONIC-PROPERTIES, BAND-STRUCTURE, STRUCTURAL-PROPERTIES, OPTICAL-PROPERTIES, CUBIC BN, BP, ZINCBLENDE, GAP, BAS, 1ST-PRINCIPLES
  • Karadeniz Teknik Üniversitesi Adresli: Evet

Özet

We generate a structural model of amorphous boron phosphide (BP) by quenching the melt via ab initio molecular dynamics calculations and compare it structurally and electrically with the crystal. We find that both phases of BP have a significantly different short-range order. Namely, the amorphous network presents strong chemical disorder and structural defects. P-atoms form only undercoordinated defects while B atoms present both undercoordinated and overcoordinated defects. The mean coordination number of B and P atoms is 4.17 and 3.69, correspondingly. Some of overcoordinated B atoms with chemical disorder yield the formation of pentagonal-pyramid-like motifs and a cage-like B10 cluster in the amorphous network. About 13 % volume expansion is observed by amorphization, probably due to the low-coordinated structural defects. The amorphous configuration is semiconductor as in the crystal but has a smaller energy band gap.