Institute of Physics, University of Brasília, Brasília, Brazil.
Faculty of Technology, Department of Electrical Engineering, University of Brasília, Brasília, Brazil.
J Mol Model. 2023 Jun 22;29(7):215. doi: 10.1007/s00894-023-05606-4.
Recently, a new 2D carbon allotrope named biphenylene network (BPN) was experimentally realized. Here, we use density functional theory (DFT) calculations to study its boron nitride analogue sheet's structural, electronic, and optical properties (BN-BPN). Results suggest that BN-BPN has good structural and dynamic stabilities. It also has a direct bandgap of 4.5 eV and significant optical activity in the ultraviolet range. BN-BPN Young's modulus varies between 234.4[Formula: see text]273.2 GPa depending on the strain direction.
Density functional theory (DFT) simulations for the electronic and optical properties of BN-BPN were performed using the CASTEP package within the Biovia Materials Studio software. The exchange and correlation functions are treated within the generalized gradient approximation (GGA) as parameterized by Perdew-Burke-Ernzerhof (PBE) and the hybrid functional Heyd-Scuseria-Ernzerhof (HSE06). For convenience, the mechanical properties were carried out using the DFT approach implemented in the SIESTA code, also within the scope of the GGA/PBE method. We used the double-zeta plus polarization (DZP) for the basis set in these cases. Moreover, the norm-conserving Troullier-Martins pseudopotential was employed to describe the core electrons.
最近，一种新的二维碳同素异形体双苯并环（BPN）被实验实现。在这里，我们使用密度泛函理论（DFT）计算来研究其氮化硼类似物片的结构、电子和光学性质（BN-BPN）。结果表明，BN-BPN 具有良好的结构和动力学稳定性。它还具有 4.5eV 的直接带隙和在紫外范围内的显著光学活性。BN-BPN 的杨氏模量在应变方向的变化范围为 234.4[Formula: see text]273.2GPa。
使用 Biovia Materials Studio 软件中的 CASTEP 包对 BN-BPN 的电子和光学性质进行密度泛函理论（DFT）模拟。交换和相关函数在广义梯度近似（GGA）范围内处理，参数化方法为 Perdew-Burke-Ernzerhof（PBE）和混合泛函 Heyd-Scuseria-Ernzerhof（HSE06）。为了方便起见，使用 SIESTA 代码中的 DFT 方法进行力学性能计算，也在 GGA/PBE 方法的范围内。在这些情况下，我们使用了双-zeta 加极化（DZP）基组。此外，还采用了范数守恒 Troullier-Martins 赝势来描述芯电子。
