Document
Giant NLO response and deep ultraviolet transparency of dual (alkali/alkaline earth) metals doped C6O6Li6 electrides
Linked Agent
Wajid, S, Author
Ayub, K, Author
Gilani, M.A, Author
Binti Zainal Arfan, N.H, Author
Sheikh Abdul Hamid, M.H, Author
Imran, M, Author
Sheikh, N.S, Author
Mahmood, T, Author
Title of Periodical
Heliyon
Country of Publication
Kingdom of Bahrain
Place Published
Sakhir, Bahrain
Publisher
University of Bahrain
Date Issued
2023
Language
English
Subject
English Abstract
ABSTRACT:
The designing of new materials having outstanding nonlinear optical (NLO) response is much needed for use in latest optics. Herein, the geometric, electronic and NLO properties of alkali and alkaline earth metals doped C6O6Li6 (alk-C6O6Li6-alkearth, alkearth = Ca, Mg, Be and alk = K, Na, Li) electrides is studied via quantum chemical approach. The interaction energies (Eint) are examined to illustrate their thermodynamic stability. The strong interaction energy of -39.99 kcal mol-1 is observed for Ca–C6O6Li6–Li electride in comparison to others. Frontier molecular orbitals (FMOs) energy gap of considered complexes is changed due to the electronic density shifting between metals and C6O6Li6 surface, which notifies the semi conducting properties of these electrides. The FMOs isodensities and natural bond orbital (NBO) charge analysis are performed to justify charge transfer between dopants and complexant. UV–Visible study also confirmed the application of these electrides as deep ultra-violet laser devices. NLO response is studied through calculation of first hyperpolarizability (βo). The highest βo value of 1.68 × 105 au is calculated for
Mg–C6O6Li6–K electride. NLO response is further rationalized by three- and two-level models approach.
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Identifier
https://digitalrepository.uob.edu.bh/id/b4538095-0684-4bec-96a5-a7fdd914a521
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