Department of Chemistry, University of Agriculture Faisalabad, Faisalabad, 38000, Pakistan.
Department of Physics, University of Agriculture, Faisalabad, 38000, Pakistan.
J Mol Model. 2021 May 26;27(6):188. doi: 10.1007/s00894-021-04791-4.
The concern of the present study is to investigate the nonlinear optical properties of superhalogen-doped borophene owing to its broad applications. The first principle study of the material for its nonlinear optical properties elaborated its use for electrical and optical applications. The superhalogen-based borophene in lithium ion-based batteries and medical appliances have made it one of the most potential materials for optoelectronics. First, hyperpolarizability (β) of pure and doped B is computed, and the difference between their values was examined. The vertical ionization energy (VIE) was calculated for pure and doped systems. The interaction energy (E) for all combinations was computed. It would be expected to be one of the best materials to have high capacity and resistance. For all the calculations and to calculate the highest occupied molecular orbital and lowest unoccupied molecular orbital energy gap, the density functional theory (DFT) method was used. It is predicted that these combinations are more beneficial and can display better nonlinear optical (NLO) properties in electronic devices. Superhalogen-doped BF borophene-36 ground state optimized geometry, frontier molecular orbitals HOMO and LUMO, maximum absorption (λ), density of states (DOS) analysis, and electrostatic potential diagram (MEP) are displayed here
本研究关注的是由于其广泛的应用，研究超卤素掺杂硼烯的非线性光学性质。对材料的第一性原理研究详细阐述了其在电学和光学应用中的用途。基于超卤素的硼烯在锂离子电池和医疗设备中的应用使它成为光电领域最有潜力的材料之一。首先，计算了纯硼和掺杂硼的超极化率（β），并检查了它们值之间的差异。计算了纯和掺杂体系的垂直电离能（VIE）。计算了所有组合的相互作用能（E）。预计它将是具有高容量和高电阻的最佳材料之一。对于所有的计算和计算最高占据分子轨道和最低未占据分子轨道能隙，使用了密度泛函理论（DFT）方法。预测这些组合更有利，并且可以在电子设备中显示出更好的非线性光学（NLO）性质。显示了超卤素掺杂 BF 硼烯-36 的基态优化几何形状、前线分子轨道 HOMO 和 LUMO、最大吸收（λ）、态密度（DOS）分析和静电势图（MEP）。
