Theoretical study of low-index surfaces of trigonal B2O3

Thomas Bredow, Mazharul M. Islam

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

Structural, energetic and electronic properties of the low-index B2O3 surfaces (1 0 1), (1 over(1, ̄) 1), (1 0 0) and (0 0 1) were studied theoretically at density-functional level. A composition scheme was developed for slab models of the surfaces. It was found that the surface stability decreases in the order (1 0 1) > (1 over(1, ̄) 1) > (1 0 0) > (0 0 1), in line with the number of unsaturated bonds per surface area. All surfaces reconstruct in order to increase the average coordination number of atoms in the upper layers. For the (1 over(1, ̄) 1) surface, a first step toward a phase transition was observed. Occupied surface states were found 0.1 eV above the valence band for the most stable (1 0 1) surface.

Original languageEnglish
Pages (from-to)2217-2221
Number of pages5
JournalSurface Science
Volume602
Issue number13
Early online date6 May 2008
DOIs
Publication statusPublished - 1 Jul 2008

Keywords

  • Boron oxide surfaces
  • Density functional theory
  • Slab models

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry

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