期刊
CHINESE JOURNAL OF PHYSICS
卷 59, 期 -, 页码 317-324出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cjph.2019.02.035
关键词
BN polymorph; Mechanical properties; Anisotropic properties; Electronic properties
资金
- Natural Science Foundation of China [61601468]
A fully orthorhombic boron nitride (BN) polymorph with an orthorhombic symmetry (Ima2-BN, space group: Ima2) was investigated by first-principles calculations. The Ima2-BN under 30 GPa is both mechanically and dynamically stable via elastic constants and phonon spectra. The anisotropic and electronic properties of Ima2-BN under different pressure are investigated in this work. The anisotropic properties calculations show that the Young's modulus of Ima2-BN in (001) plane exhibits the greatest anisotropy under ambient pressure, while in (111) plane it is the greatest when P > 20 GPa, while the (010) plane has always exhibited the minimal anisotropy whether under ambient pressure or high pressure. Ima2-BN is an indirect wider band gap semiconductor material under ambient pressure, and the band gap of Ima2-BN decreases with the increasing pressure. The minimum thermal conductivities kappa(min) of Ima2-BN is 1.85 W/(cmK), it is slightly higher than of B4N4-I and c-BN.
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