Journal
PHYSICS LETTERS A
Volume 380, Issue 46, Pages 3891-3896Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.physleta.2016.09.053
Keywords
New BN allotropes; DFT calculations; Properties prediction
Categories
Funding
- National Natural Science Foundation of China [11504332, 11274280]
- National Basic Research Program of China [2012CB921300]
- China Postdoctoral Science Foundation [2015M580633]
- Startup Research Fund of Zhengzhou University [1512317005]
- Outstanding Young Talent Research Fund of Zhengzhou University [1521317006]
- National Research Foundation of Korea (NRF) grant - Korea Government (MSIP) [2015R1A2A2A01003248]
- National Research Foundation of Korea [2015R1A2A2A01003248] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
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As the analog of carbon allotropes, new three-dimensional (3D) boron nitride (BN) allotropes have attracted much attention of researchers due to their great importance in fundamental sciences and wide practical applications. Here, based on first-principles density-functional theory calculations, we predict two new stable BN allotropes: One is H-18-BN with the P (6) over bar m2 (D-3h(1)) symmetry containing eighteen atoms in the hexagonal unit cell and the other is Rh6-BN with the R (3) over barm (C-3v(5)) symmetry containing six atoms in the rhombohedral primitive unit cell. The dynamic stabilities of the two structures are examined through the phonon spectrum analysis as well as molecular dynamics simulations, whereas the mechanical properties are analyzed by elastic constants, bulk modulus and shear modulus. From the analysis of the enthalpy evolution with respect to pressure, we find that h-BN can be transformed into either H-18-BN or RH6-BN structure under a higher pressure of similar to 15 GPa. We also find that both the H-18-BN and Rh6-BN allotropes are brittle materials with indirect band gaps of 2.31 and 4.48 eV, respectively. The simulated XRD spectra provide detailed structural information of H-18-BN and Rh6-BN for future experimental examinations. Our findings not only greatly enrich the existing structural family of 3D-BN materials but also stimulate further experiments. (C) 2016 Elsevier B.V. All rights reserved.
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