Ahmad Bhatti Ijaz, Mohsin Muhammad, Amjad Nyla, Shehzad Rao Aqil, Ayub Khurshid, Iqbal Javed, Taha T A
Department of Chemistry, University of Agriculture, Faisalabad, 38000, Pakistan.
Department of Chemistry, COMSAT University, Abbottabad Campus, Abbottabad, 22060, KPK, Pakistan.
J Mol Model. 2022 May 23;28(6):164. doi: 10.1007/s00894-022-05141-8.
In this work, pure and supersalt-doped graphene is evaluated by the density functional theory (DFT) to explore its optical and electronic properties. The doping of supersalt Al(BH) on graphene reduces the highest occupied molecular orbital and lower unoccupied molecular orbital (HOMO-LUMO) bandgap of graphene@Al(BH) and graphene@2Al(BH) to 3.57 and 3.55 eV from 3.61 eV. The improvement in the optoelectronic properties of the supersalt Al(BH)-doped graphene is determined by the upshift of UV absorption peak and dipole moment. Polarizability (α) values of graphene@Al(BH), and graphene@2Al(BH) increase to 14% and 26% in the comparison of pure graphene. The first hyperpolarizability (β) is increased from 0.44 (graphene) to 1295.4 au in graphene@2Al(BH). Our findings suggest that Al(BH)-doped graphene could be an effective method for making graphene an efficient nonlinear optical material.
在这项工作中，通过密度泛函理论（DFT）对纯石墨烯和超盐掺杂石墨烯进行评估，以探究其光学和电子性质。超盐Al(BH)对石墨烯的掺杂使石墨烯@Al(BH)和石墨烯@2Al(BH)的最高占据分子轨道和最低未占据分子轨道（HOMO-LUMO）带隙从3.61 eV降至3.57 eV和3.55 eV。超盐Al(BH)掺杂石墨烯的光电性能改善是由紫外吸收峰的上移和偶极矩决定的。与纯石墨烯相比，石墨烯@Al(BH)和石墨烯@2Al(BH)的极化率（α）值分别增加了14%和26%。一阶超极化率（β）从0.44（石墨烯）增加到石墨烯@2Al(BH)中的1295.4 au。我们的研究结果表明，Al(BH)掺杂石墨烯可能是使石墨烯成为高效非线性光学材料的有效方法。
