Electronic properties and stability phase diagrams for cubic BN surfaces |
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Authors: | Ehsan Mohammadpour Zhong-Tao Jiang Nicholas Mondinos Bogdan Z Dlugogorski |
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Institution: | School of Engineering and Information Technology, Murdoch University, Murdoch, Australia |
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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. |
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Keywords: | Cubic boron nitride DFT-QHA thermo-elastic properties |
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