Surface Functionalization of Sulflower with Superhalogens Doping to Achieve Robustly Large Nonlinear Optical Response: Interactive Design Computation of New NLO Materials for Modern Electro-Optic Applications

自然键轨道 兴奋剂 化学 带隙 密度泛函理论 偶极子 电离能 分子物理学 物理化学 计算化学 光电子学 电离 材料科学 离子 有机化学
作者
Abida Anwar,Riaz Hussain,Muhammad Usman Khan,Junaid Yaqoob,Mohamed Bourass,Norah Alhokbany
出处
期刊:Polycyclic Aromatic Compounds [Taylor & Francis]
卷期号:44 (4): 2576-2597 被引量:11
标识
DOI:10.1080/10406638.2023.2219363
摘要

Developing highly effective nonlinear optical (NLO) materials is a cutting-edge field of study. The desirability of promising NLO materials for optoelectronic and electronic applications drove us to investigate the sulflower (C18S9) doped complexes for developing highly efficient NLO materials. A successful computational design technique for superhalogens (BeF3, MgF3, CaF3, CaCl3) doping is employed on sulflower, and eight stable isomers (BeF3@SF-5M, BeF3@SF-9M, MgF3@SF-5M, MgF3@SF-9M, CaF3@SF-5M, CaF3@SF-9M, CaCl3@ SF-5M, CaCl3@SF-9M) are proposed for NLO properties. DFT and TD-DFT simulations confirm the potential use of superhalogen-doped sulflower complexes for NLO response applications by evaluating NLO response properties, photophysical aspects, frontier molecular orbital (FMO), natural bond orbitals (NBO), non-covalent interaction (NCI), vertical ionization energies (VIE), interaction energies (Eint), molecular electrostatic potential (MEP) and density of state (DOS) analysis. The Eint (−28.37 to −53.86 kcal/mol) and VIE (7.0-7.4 eV) findings suggest that superhalogens-doped sulflower complexes are thermodynamically stable and show durable interaction among sulflower and doped superhalogens. Superhalogens doping on sulflower effectively shorten the energy gap from 4.46 eV (pure sulflower) to 4.17 eV in CaCl3@SF-5M isomer. Superhalogens doping causes a change in the dipole moment from 0 D of pure sulflower to 12.57 D in the CaCl3@SF-5M isomer. Proficient intermolecular charge transfers between sulflower and doped superhalogens were established by NCI and NBO analyses. UV-Vis investigation revealed that all superhalogen-doped sulflower complexes are adequately transparent in the near-infrared and visible wavelength ranges. Augmentation in polarizability value from 333.86 a.u.−569.98 a.u and in first hyperpolarizability from 0.00 a.u to 6.6 × 104 a.u. is achieved upon superhalogens doping. A striking NLO response (β0 = 6.6 × 104 a.u) is exhibited by CaCl3@SF-5M isomer. This report provides an efficient superhalogens doping technique for creating highly effective future NLO systems and recommends superhalogens-doped sulflower complexes as ideal entrants for future NLO applications.
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