Structure, Electronic, and Mechanical Properties of Three Fully Hydrogenation h-BN:Theoretical Investigations  

作　　者：Chun-Ying Pu Lin-Xia Lv Da-Wei Zhou Jia-Hui Yu Xin Tang 濮春英;吕林霞;周大伟;于家辉;唐鑫(College of Physics and Electronic Engineering,Nanyang Normal University,Nanyang 473061,China;School of Electronics and Electronical Engineering,Nanyang Institute of Technology,Nanyang 473061,China;College of Material Science and Engineering,Guilin University of Technology,Guilin 541004,China)

机构地区：[1]College of Physics and Electronic Engineering,Nanyang Normal University,Nanyang 473061,China [2]School of Electronics and Electronical Engineering,Nanyang Institute of Technology,Nanyang 473061,China [3]College of Material Science and Engineering,Guilin University of Technology,Guilin 541004,China

出　　处：《Communications in Theoretical Physics》2019年第11期1363-1369,共7页理论物理通讯（英文版）

基　　金：Supported by the Henan Joint Funds of the National Natural Science Foundation of China under Grant No.U1404608;the National Natural Science Foundation of China under Grant No.51501093;the Key Science Fund of Educational Department of Henan Province of China under Grant No.20B140010

摘　　要：The structural, electronic, elastic, mechanical properties and stress-strain relationship of chair, boat, and stirrup conformers of fully hydrogenated h-BN(fh-BN) are investigated in this work using the Perdew-Burke-Ernzerhof(PBE) function in the frame of density functional theory. The achieved results for the lattice parameters and band gaps of three conformers in this research are in good accordance with other theoretical results. The band structures of three conformers show that the chair, boat, and stirrup are direct band gap with a band gaps of(3.12, 4.95, and4.95 e V), respectively. To regulate the band structures of fh-BN, we employ a hybrid functional of Heyd-ScuseriaErnzerhof(HSE06) calculations and the band gaps are 3.84(chair), 6.12(boat), and 6.18 e V(stirrup), respectively.The boat and stirrup fh-BN exhibits varying degrees of mechanical anisotropic properties with respect to the Young's modulus and Poisson's ratio, while the chair fh-BN exhibits the mechanical isotropic properties. Furthermore, tensile strains are applied in the armchair and zigzag directions related to tensile deformation of zigzag and armchair nanotubes,respectively. We find that the ultimate strains in zigzag and armchair deformations in stirrup conformer are 0.34 and0.25, respectively, larger than the strains of zigzag(0.29) and armchair(0.18) deformations in h-BN although h-BN can surstain a surface tension up to the maximum stresses higher than those of three conformers of fh-BN. Furthermore, the band gap energies in three conformers can be modulated effectively with the biaxial tensile strain.

关 键 词：FIRST-PRINCIPLES CALCULATIONS MECHANICAL properties strain-stress 

分 类 号：TB3[一般工业技术—材料科学与工程]