期刊
COMMUNICATIONS IN THEORETICAL PHYSICS
卷 73, 期 12, 页码 -出版社
IOP Publishing Ltd
DOI: 10.1088/1572-9494/ac20ce
关键词
boron nitride polymorph; elastic properties; anisotropy; electronic properties
资金
- National Natural Science Foundation of China [61804120, 61803294, 61901162]
- China Postdoctoral Science Foundation [2019TQ0243, 2019M663646]
- Key Scientific Research Plan of the Education Department of Shaanxi Provincial Government (Key Laboratory Project) [20JS066]
- Young Talent Fund of the University Association for Science and Technology in Shaanxi, China [20190110]
- National Key Research and Development Program of China [2018YFB1502902]
- Key Program for International S&T Cooperation Projects of Shaanxi Province [2019KWZ-03]
The study shows that the new boron nitride polymorph P2(1)3 BN is mechanically, dynamically and thermodynamically stable, with large modulus values and tiny anisotropy on different planes. Additionally, it is a semiconductor material with a smaller band gap compared to most boron nitride polymorphs.
A new boron nitride polymorph, P2(1)3 BN (space group: P2(1)3), is investigated by first-principles calculations, including its structural properties, stability, elastic properties, anisotropy and electronic properties. It is found that the new boron nitride polymorph P2(1)3 BN is mechanically, dynamically and thermodynamically stable. The bulk modulus (B), shear modulus (G) and Young's modulus of P2(1)3 BN are 91 GPa, 41 GPa and 107 GPa, respectively, all of which are larger than that of Y carbon and TY carbon. By comparing with c-BN, the Young's modulus, shear modulus and Poisson's ratio of P2(1)3 BN show tiny anisotropy in the (001), (010), (100) and (111) planes. At the same time, in contrast with most boron nitride polymorphs, P2(1)3 BN is a semiconductor material with a smaller band gap of 1.826 eV. The Debye temperature and the anisotropic sound velocities of P2(1)3 BN are also investigated in this work.
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