Electronic properties and stability phase diagrams for cubic BN surfaces

Ehsan Mohammadpour, Mohammednoor Altarawneh, Zhong Tao Jiang, Nicholas Mondinos, Bogdan Z. Dlugogorski

Research output: Contribution to journalArticleResearchpeer-review

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.

Original languageEnglish
Pages (from-to)267-275
Number of pages9
JournalMolecular Simulation
Volume43
Issue number4
Early online date22 Dec 2016
DOIs
Publication statusPublished - 4 Mar 2017
Externally publishedYes

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Cubic Surface
Cubic boron nitride
Nitrides
Electronic Properties
boron nitrides
Electronic properties
Phase Diagram
Phase diagrams
phase diagrams
electronics
Boron
boron
Band Gap
Energy gap
Atoms

Cite this

Mohammadpour, E., Altarawneh, M., Jiang, Z. T., Mondinos, N., & Dlugogorski, B. Z. (2017). Electronic properties and stability phase diagrams for cubic BN surfaces. Molecular Simulation, 43(4), 267-275. https://doi.org/10.1080/08927022.2016.1262953
Mohammadpour, Ehsan ; Altarawneh, Mohammednoor ; Jiang, Zhong Tao ; Mondinos, Nicholas ; Dlugogorski, Bogdan Z. / Electronic properties and stability phase diagrams for cubic BN surfaces. In: Molecular Simulation. 2017 ; Vol. 43, No. 4. pp. 267-275.
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Mohammadpour, E, Altarawneh, M, Jiang, ZT, Mondinos, N & Dlugogorski, BZ 2017, 'Electronic properties and stability phase diagrams for cubic BN surfaces', Molecular Simulation, vol. 43, no. 4, pp. 267-275. https://doi.org/10.1080/08927022.2016.1262953

Electronic properties and stability phase diagrams for cubic BN surfaces. / Mohammadpour, Ehsan; Altarawneh, Mohammednoor; Jiang, Zhong Tao; Mondinos, Nicholas; Dlugogorski, Bogdan Z.

In: Molecular Simulation, Vol. 43, No. 4, 04.03.2017, p. 267-275.

Research output: Contribution to journalArticleResearchpeer-review

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AB - 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.

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Mohammadpour E, Altarawneh M, Jiang ZT, Mondinos N, Dlugogorski BZ. Electronic properties and stability phase diagrams for cubic BN surfaces. Molecular Simulation. 2017 Mar 4;43(4):267-275. https://doi.org/10.1080/08927022.2016.1262953