期刊
JOURNAL OF APPLIED PHYSICS
卷 131, 期 5, 页码 -出版社
AIP Publishing
DOI: 10.1063/5.0069491
关键词
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资金
- National Natural Science Foundation of China (NNSFC) [61804120, 61901162]
- China Postdoctoral Science Foundation [2019TQ0243, 2019M663646]
- Key scientific research plan of Education Department of Shaanxi Provincial Government (Key Laboratory Project) [20JS066]
- Young Talent fund of 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]
This study investigated four new boron nitride polymorphs with sp(2) hybridization, revealing them as wide bandgap semiconductor materials with stable mechanical properties and different degrees of anisotropy in Young's modulus. These polymorphs show promising potential for various technological applications due to their unique electronic and structural properties.
Four new boron nitride polymorphs hP24 BN, hP18-I BN, mP36 BN, and hP18-II BN with sp(2) hybridization are investigated in this study by first-principles calculations, including the structural properties, stability, elastic properties, anisotropy, and electronic properties. Predicted by the electronic band structure, all the BN polymorphs in hP24, hP18-I, mP36, and hP18-II phase are wide bandgap semiconductor materials with a bandgap of 2.97-4.72 eV. Meanwhile, the bandgap of hP24 BN is larger than that of ZnO, and the bandgaps of hP18-I BN, mP36 BN, and hP18-II BN are larger than those of GaN and SiC. The new boron nitride polymorphs have mechanical stability, dynamic stability, and thermodynamic stability by analyzing the elastic constants, phonon spectra, and related enthalpies. The values of B/G of hP24 BN, hP18-I BN, mP36 BN, and hP18-II BN are all larger than 1.75, which confirms that they are ductile materials. Their densities are around 2.100 g/cm(3), which are smaller than that of the c-BN (3.466 g/cm(3)). BN polymorphs in this study show different degrees of anisotropy in Young's modulus, and hP24 BN has the largest anisotropy in Young's modulus, while mP36 BN displays the smallest Young's modulus anisotropy.
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