A Quantum Chemical Study of Outstanding Structural, Electronic and Nonlinear Optical Polarizability of Boron Nitride (B12N12) Doped with Super Salt (P7BaNO3)

Ali Raza Ayub, Umer Yaqoob, Sidra Rafiq, Rao Aqil Shehzad, Khurshid Ayub, Javed Iqbal*, Hui Li*, K. H. Mahmoud, Khaled A. Elsayed

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

9 Citations (Scopus)

Abstract

Theoretical study of super salt doped on B12N12 was conducted using density functional theory. B3LYP is used with basis set LanL2DZ (a suitable basis set for metal atoms). The structural properties were characterized by molecular geometry analysis, global stability factors, non-covalent interaction, molecular electrostatic potential and infra-red vibrational spectra analysis. The electronic properties were observed by FMOs analysis, the density of states analysis, non-bonding orbitals analysis, excitation energy and transition density matrix analysis. The nonlinear optical properties were observed by calculating polarizability and hyperpolarizability. The values were outstandingly incremental in all the above results compared to B12N12. The hardness values of all complexes are lower (0.41–1.19 eV) as compared to B12N12 (3.42 eV). The excitation energy of all the complexes was observed lower (0.84–2.92 eV) than higher value of B12N12 (5.84 eV). The hyperpolarizability values significant increases in the doped complexes that was observed (up to 922.80 a.u and 334,849.62 a.u in BNSS4a, respectively) as compared to B12N12 (158.19 a.u and 0.000751 a.u, respectively). Graphical Abstract: [Figure not available: see fulltext.]

Original languageEnglish
Pages (from-to)3738-3764
Number of pages27
JournalJournal of Inorganic and Organometallic Polymers and Materials
Volume32
Issue number10
DOIs
Publication statusPublished - Oct 2022

Keywords

  • Boron nitride (BN)
  • Hyperpolarizability
  • Non-bonding orbitals
  • Non-covalent interaction

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