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
Abstract
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.
Topics & Concepts
HyperpolarizabilityDensity functional theoryNanomaterialsPolarizabilityDopingMaterials scienceGrapheneAlkali metalNonlinear opticsBand gapQuantum dotNanotechnologyChemical physicsComputational chemistryOptoelectronicsChemistryNonlinear systemPhysicsMoleculeQuantum mechanicsOrganic chemistryNonlinear Optical Materials ResearchSynthesis and Properties of Aromatic CompoundsFullerene Chemistry and Applications