论文标题
PHABN结构的电子，光学，振动和热力学特性：第一原理研究
Electronic, optical, vibrational and thermodynamic properties of phaBN structure: a first principles study
论文作者
论文摘要
2015年，在理论上提出了一种新的二维（2D）碳同素同素（称为Phagraphene）。基于此结构，我们在这里提出了一种称为Phabn的新氮化硼。它由三种类型的戒指组成：五角星，六角形和亨普根恩。我们使用密度功能理论（DFT）框架中的第一原理计算研究了PHABN的电子，光学，振动和热力学特性。我们的计算表明，PHABN的能隙为2.739 eV，这几乎是硝化氢硼（H-BN）的能量间隙的一半，因此是半导体材料。通过光学，振动和热力学特性，可以分别观察吸收间隔，结构的稳定性及其形成过程。
In 2015, a new two dimensional (2D) carbon allotrope, called phagraphene, was theoretically proposed. Based on this structure, we propose here a new boron nitride structure called phaBN. It is composed by three types of rings: pentagons, hexagons and heptagons. We investigate the electronic, optical, vibrational and thermodynamic properties of phaBN using first-principles calculations in a density functional theory (DFT) framework. Our calculations revealed that the phaBN has an energy gap of 2.739 eV, which is almost half of the energy gap of the hexagonal boron nitride (h-BN), thus being a semiconductor material. By means of the optical, vibrational and thermodynamic properties, it was possible to observe the absorption interval, the stability of the structure and its formation process, respectively.
