Deciphering the Role of Alkali Metals (Li, Na, K) Doping for Triggering Nonlinear Optical (NLO) Properties of T-Graphene Quantum Dots: Toward the Development of Giant NLO Response Materials

Saadia Sarwar; Junaid Yaqoob; Muhammad Usman Khan; Riaz Hussain; Sobia Zulfiqar; Abida Anwar; Mohammed A Assiri; Muhammad Imran; Mohamed M Ibrahim; Gaber A M Mersal; Ashraf Y Elnaggar

doi:10.1021/acsomega.2c01746

Deciphering the Role of Alkali Metals (Li, Na, K) Doping for Triggering Nonlinear Optical (NLO) Properties of T-Graphene Quantum Dots: Toward the Development of Giant NLO Response Materials

ACS Omega. 2022 Jul 7;7(28):24396-24414. doi: 10.1021/acsomega.2c01746. eCollection 2022 Jul 19.

Authors

Affiliations

¹ Department of Chemistry, University of Okara, Okara 56300, Pakistan.
² Department of Chemistry, COMSATS University Islamabad, Lahore Campus, Lahore 54600, Pakistan.
³ Department of Botany, University of Okara, Okara 56300, Pakistan.
⁴ Department of Chemistry, Faculty of Science, King Khalid University, P.O. Box 9004, Abha 61413, Saudi Arabia.
⁵ Department of Chemistry, College of Science, Taif University, P.O. Box 11099, Taif 21944, Saudi Arabia.
⁶ Department of Food Science and Nutrition, College of Science, Taif University, Taif 21944, P.O. Box 11099, Saudi Arabia.

Abstract

Nanoscale nonlinear optical (NLO) materials have received huge attention of the scientists in current decades because of their enormous applications in optics, electronics, and telecommunication. Different studies have been conducted to tune the nonlinear optical response of the nanomaterials. However, the role of alkali metal (Li, Na, K) doping on triggering the nonlinear optical response of nanomaterials by converting their centrosymmetric configuration into noncentrosymmetric configuration is rarely studied. Therefore, to find a novel of way of making NLO materials, we have employed density functional theory (DFT) calculations, which helped us to explore the effect of alkali metal (Li, Na, K) doping on the nonlinear optical response of tetragonal graphene quantum dots (TGQDs). Ten new complexes of alkali metal doped TGQDs are designed theoretically. The binding energy calculations revealed the stability of alkali metal doped TGQDs. The NLO responses of newly designed complexes are evaluated by their polarizability, first hyperpolarizability (β_o), and frequency dependent hyperpolarizabilities. The Li@r8a exhibited the highest first hyperpolarizability (β_o) value of 5.19 × 10⁵ au. All these complexes exhibited complete transparency in the UV region. The exceptionally high values of β_o of M@TGQDs are accredited to the generation of diffuse excess electrons, as indicated by NBO analysis and PDOS. NCI analysis is accomplished to examine the nature of bonding interactions among alkali metal atoms and TGQDs. Our results suggest alkali metal doped TGQD complexes as potential candidates for nanoscale NLO materials with sufficient stability and enhanced NLO response. This study will open new doors for making giant NLO response materials for modern hi-tech applications.