Abstract
Abstract
Materials having nonlinear optical (NLO) properties are the demand of optics and optoelectronics fields because of their widespread applications. Keeping in view the applications of NLO materials, some new superalkalis doped C6O6Li6 complexes are introduced in this study having remarkable NLO response. Thermodynamic stability of nonlinear optical materials (NLO) is prime requirement of experimentalists for practical applications. All the considered complexes have high thermodynamic stability. Furthermore, these superalkali doped complexes reveal fabulous electronic properties. Superalkalis shift their outer shell electrons towards the C6O6Li6 nanocluster, which act as diffuse excess electrons. The HOMO-LUMO gaps (H-L Egap) of superalkali doped complexes are effectively reduced due to shifting of electrons that reveals their conducting properties. NBO charge analysis confirmed electron charge transfer from superalkalis to C6O6Li6 surface. Linear and NLO properties of these complexes are estimated from first order polarizability (α
o) and hyperpolarizability (β
o) parameters. Among all complexes, C6O6Li6.K3O has the highest first hyperpolarizability (β
o = 6.02 × 105 au). TD-DFT analysis confirmed the ultraviolet transparency of doped complexes. Two level model is used to rationalize the trend of first hyperpolarizability and the internal factors responsible for the enhancement of NLO response.
Funder
Higher Education Commission, Pakistan
Subject
Condensed Matter Physics,Mathematical Physics,Atomic and Molecular Physics, and Optics
Cited by
4 articles.
订阅此论文施引文献
订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献