Giant NLO response and deep ultraviolet transparency of dual (alkali/alkaline earth) metals doped C6O6Li6 electrides
Naveen Kosar,
Sunaina Wajid,
Khurshid Ayub,
Mazhar Amjad Gilani,
Nur Hazimah Binti Zainal Arfan,
Malai Haniti Sheikh Abdul Hamid,
Muhammad Imran,
Nadeem S. Sheikh,
Tariq Mahmood
Affiliations
Naveen Kosar
Department of Chemistry, University of Management and Technology (UMT), C-11, Johar Town Lahore, Pakistan
Sunaina Wajid
Department of Chemistry, COMSATS University Islamabad, Abbottabad Campus, Abbottabad-22060, Pakistan
Khurshid Ayub
Department of Chemistry, COMSATS University Islamabad, Abbottabad Campus, Abbottabad-22060, Pakistan
Mazhar Amjad Gilani
Department of Chemistry, COMSATS University Islamabad, Lahore Campus, Lahore, Pakistan
Nur Hazimah Binti Zainal Arfan
Chemical Sciences, Faculty of Science, Universiti Brunei Darussalam, Jalan Tungku Link, Gadong BE1410, Brunei Darussalam
Malai Haniti Sheikh Abdul Hamid
Chemical Sciences, Faculty of Science, Universiti Brunei Darussalam, Jalan Tungku Link, Gadong BE1410, Brunei Darussalam
Muhammad Imran
Department of Chemistry, Faculty of Science, King Khalid University, P.O. Box 9004, Abha 61413, Saudi Arabia
Nadeem S. Sheikh
Chemical Sciences, Faculty of Science, Universiti Brunei Darussalam, Jalan Tungku Link, Gadong BE1410, Brunei Darussalam; Corresponding author.
Tariq Mahmood
Department of Chemistry, COMSATS University Islamabad, Abbottabad Campus, Abbottabad-22060, Pakistan; Department of Chemistry, College of Science, University of Bahrain, P.O. Box 32038, Bahrain; Corresponding author. Department of Chemistry, COMSATS University Islamabad, Abbottabad Campus, Abbottabad-22060, Pakistan.
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.
