Enhancement of NLO properties of supersalt (Al(BH4)3)-doped graphene: a DFT study

Humera; Ijaz Ahmad Bhatti; Muhammad Mohsin; Nyla Amjad; Rao Aqil Shehzad; Khurshid Ayub; Javed Iqbal; T A Taha

doi:10.1007/s00894-022-05141-8

Enhancement of NLO properties of supersalt (Al(BH₄)₃)-doped graphene: a DFT study

J Mol Model. 2022 May 23;28(6):164. doi: 10.1007/s00894-022-05141-8.

Authors

Humera¹, Ijaz Ahmad Bhatti², Muhammad Mohsin¹, Nyla Amjad¹, Rao Aqil Shehzad¹, Khurshid Ayub³, Javed Iqbal^{4

5}, T A Taha^{6

7}

Affiliations

¹ Department of Chemistry, University of Agriculture, Faisalabad, 38000, Pakistan.
² Department of Chemistry, University of Agriculture, Faisalabad, 38000, Pakistan. ijazchem@yahoo.com.
³ Department of Chemistry, COMSAT University, Abbottabad Campus, Abbottabad, 22060, KPK, Pakistan.
⁴ Department of Chemistry, University of Agriculture, Faisalabad, 38000, Pakistan. javed.iqbal@uaf.edu.pk.
⁵ Punjab Bio-Energy Institute, University of Agriculture, Faisalabad, 38000, Pakistan. javed.iqbal@uaf.edu.pk.
⁶ Physics Department, College of Science, Jouf University, P.O. Box 2014, Sakaka, Saudi Arabia.
⁷ Physics and Engineering Mathematics Department, Faculty of Electronic Engineering, Menoufia University, Menouf, 32952, Egypt.

PMID: 35606607
DOI: 10.1007/s00894-022-05141-8

Abstract

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(BH₄)₃ on graphene reduces the highest occupied molecular orbital and lower unoccupied molecular orbital (HOMO-LUMO) bandgap of graphene@Al(BH₄)₃ and graphene@2Al(BH₄)₃ to 3.57 and 3.55 eV from 3.61 eV. The improvement in the optoelectronic properties of the supersalt Al(BH₄)₃-doped graphene is determined by the upshift of UV absorption peak and dipole moment. Polarizability (α) values of graphene@Al(BH₄)₃, and graphene@2Al(BH₄)₃ increase to 14% and 26% in the comparison of pure graphene. The first hyperpolarizability (β_o) is increased from 0.44 (graphene) to 1295.4 au in graphene@2Al(BH₄)₃. Our findings suggest that Al(BH₄)₃-doped graphene could be an effective method for making graphene an efficient nonlinear optical material.

Keywords: Density functional theory; Graphene; Interaction energy; Supersalt Al(BH4)3; UV absorption; Vibrational spectroscopy.