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Nanomaterials 2017, 7(1), 3;

Pnma-BN: Another Boron Nitride Polymorph with Interesting Physical Properties

Tianjin Key Laboratory for Civil Aircraft Airworthiness and Maintenance, Civil Aviation University of China, Tianjin 300300, China
Author to whom correspondence should be addressed.
Academic Editors: Xianqiao Wang and Tienchong Chang
Received: 26 November 2016 / Revised: 20 December 2016 / Accepted: 21 December 2016 / Published: 28 December 2016
(This article belongs to the Special Issue Computational Modeling and Simulations of Carbon Nanomaterials)
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Structural, mechanical, electronic properties, and stability of boron nitride (BN) in Pnma structure were studied using first-principles calculations by Cambridge Serial Total Energy Package (CASTEP) plane-wave code, and the calculations were performed with the local density approximation and generalized gradient approximation in the form of Perdew–Burke–Ernzerhof. This BN, called Pnma-BN, contains four boron atoms and four nitrogen atoms buckled through sp3-hybridized bonds in an orthorhombic symmetry unit cell with Space group of Pnma. Pnma-BN is energetically stable, mechanically stable, and dynamically stable at ambient pressure and high pressure. The calculated Pugh ratio and Poisson’s ratio revealed that Pnma-BN is brittle, and Pnma-BN is found to turn brittle to ductile (~94 GPa) in this pressure range. It shows a higher mechanical anisotropy in Poisson’s ratio, shear modulus, Young’s modulus, and the universal elastic anisotropy index AU. Band structure calculations indicate that Pnma-BN is an insulator with indirect band gap of 7.18 eV. The most extraordinary thing is that the band gap increases first and then decreases with the increase of pressure from 0 to 60 GPa, and from 60 to 100 GPa, the band gap increases first and then decreases again. View Full-Text
Keywords: BN polymorph; mechanical properties; anisotropic properties; electronic properties BN polymorph; mechanical properties; anisotropic properties; electronic properties

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Ma, Z.; Han, Z.; Liu, X.; Yu, X.; Wang, D.; Tian, Y. Pnma-BN: Another Boron Nitride Polymorph with Interesting Physical Properties. Nanomaterials 2017, 7, 3.

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