Electronic properties and stability phase diagrams for cubic BN surfaces

E. Mohammadpour; M. Altarawneh; Z-T Jiang; N. Mondinos; B.Z. Dlugogorski

doi:10.1080/08927022.2016.1262953

Back

Electronic properties and stability phase diagrams for cubic BN surfaces

Journal article

Peer reviewed

Electronic properties and stability phase diagrams for cubic BN surfaces

E. Mohammadpour, M. Altarawneh, Z-T Jiang, N. Mondinos and B.Z. Dlugogorski

Molecular Simulation, Vol.43(4), pp.267-275

2017

DOI: https://doi.org/10.1080/08927022.2016.1262953

Files and links (1)

url

Link to Published Version *Subscription may be requiredView

Abstract

This contribution investigates structural and electronic properties as well as stability phase diagrams of surfaces of the cubic boron nitride (c-BN). Our calculated parameters for bulk c-BN agree reasonably well with both experimental and computed values available in the literature. Based on the energies of the three experimentally recognised phases of bulk boron, i.e. α-B36, β-B105 and γ-B28, we estimate enthalpy of formation of c-BN to be −2.8 eV. The c-BN(1 0 0) surface offers separate B and N terminations (denoted as c-BN(1 0 0)_B and c-BN(1 0 0)_N), whereas c-BN(1 1 1) and c-BN(1 1 0) are truncated with combinations of boron and nitrogen atoms (denoted as c-BN(1 1 1)_BN and c-BN(1 1 0)_BN). Optimised geometries of surfaces display interlayer displacements up to the three topmost layers. Downward displacement of surface boron atoms signifies a common geometric feature of all surfaces. Bulk c-BN and its most stable surface c-BN(1 0 0)_N possess no metallic character, with band gaps of 5.46 and 2.7 eV, respectively. We find that, only c-BN(1 0 0)_B configuration exhibits a metallic character. c-BN(1 1 0)_BN and c-BN(1 1 1)_BN surfaces display corresponding band gaps of 2.5 and 3.9 eV and, hence, afford no metallic property.

Details

Title: Electronic properties and stability phase diagrams for cubic BN surfaces
Authors/Creators: E. Mohammadpour (Author/Creator)
M. Altarawneh (Author/Creator)
Z-T Jiang (Author/Creator)
N. Mondinos (Author/Creator)
B.Z. Dlugogorski (Author/Creator)
Publication Details: Molecular Simulation, Vol.43(4), pp.267-275
Publisher: Taylor & Francis Group Ltd
Identifiers: 991005541650707891
Murdoch Affiliation: School of Engineering and Information Technology
Language: English
Resource Type: Journal article

Metrics

76 Record Views

4 Times Cited - Web of Science

InCites Highlights

These are selected metrics from InCites Benchmarking & Analytics tool, related to this output

Citation topics: 2 Chemistry; 2.76 2D Materials; 2.76.1524 Boron Nitride Nanomaterials
Web Of Science research areas: Chemistry, Physical; Physics, Atomic, Molecular & Chemical
ESI research areas: Chemistry