论文标题

具有出色电子,光学和催化特性的新型2D多孔氮化硼材料的预测

Prediction of a Novel 2D Porous Boron Nitride Material with Excellent Electronic, Optical and Catalytic Properties

论文作者

Mahamiya, Vikram, Shukla, Alok, Chakraborty, Brahmananda

论文摘要

Holey Graphyne(HGY)是最近合成的二维半导体碳的二维半导体,由六个和八个vertex碳环组成。在这项研究中,基于第一原理密度功能理论和分子动力学模拟,我们预测了类似稳定的多孔多孔氮化硼孔状图形结构,我们称为BN-Holey-Graphyne(BN-HGY)。通过对声子分散关系的计算以及AB-Initio分子动力学模拟,可以证实结构在室温下的动力稳定性。 BN-HGY结构的直接带隙为5.18 eV,可以通过用碳,铝,硅和磷原子代替SP和SP $^$^2 $杂交的硼和氮原子来调节。我们还首次计算了HGY和BN-HGY结构的光学特性,并发现这些结构的光吸收光谱涵盖了完全可见的和广泛的紫外线区域。我们发现,BN-HGY结构的Gibbs自由能在氢吸附过程中非常接近零(-0.04 eV),因此,BN-HGY结构可以用作她的潜在催化剂。因此,我们建议可以合成孔绘画的硼氮化物类似物,并且在纳米电子,光电子,纺纱剂,紫外线激光器和太阳能电池设备中具有广泛的应用。

Holey graphyne (HGY) is a recently synthesized two-dimensional semiconducting allotrope of carbon composed of a regular pattern of six and eight-vertex carbon rings. In this study, based on first-principles density functional theory and molecular dynamics simulations, we predict a similar stable porous boron nitride holey graphyne-like structure that we call BN-holey-graphyne (BN-HGY). The dynamical and thermal stability of the structure at room temperature is confirmed by performing calculations of the phonon dispersion relations, and also ab-initio molecular dynamics simulations. BN-HGY structure has a wide direct bandgap of 5.18 eV, which can be controllably tuned by substituting carbon, aluminum, silicon, and phosphorus atom in place of sp and sp$^2$ hybridized boron and nitrogen atoms of BN-HGY. We have also calculated the optical properties of the HGY and BN-HGY structures for the first time and found that the optical absorption spectra of these structures span full visible and a wide range of ultraviolet regions. We have found that the Gibbs free energy of the BN-HGY structure for the hydrogen adsorption process is very close to zero (-0.04 eV) and, therefore, the BN-HGY structure can be utilized as a potential catalyst for HER. Therefore, we propose that the boron nitride analog of holey graphyne can be synthesized and that it has a wide range of applications in nanoelectronics, optoelectronics, spintronics, ultraviolet laser, and solar cell devices.

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