Güleryüz, CihatMohyuddin, AyeshaHassan, Abrar U.2024-09-112024-09-112024Güleryüz, C., Mohyuddin, A., Hassan, A.U. (2024). Exploration of deep UV-NLO responses of non-conjugated crystal systems by harnessing aprotic solvents: DFT vs experimental. Optical Materials, 156. 10.1016/j.optmat.2024.1160230925-34671873-1252https://hdl.handle.net/20.500.12939/4900This study introduces a newly found form of a non-conjugated crystal called 1,3,5-triazine-2,4,6-triamine polymorph (TT), TT ), which demonstrates a well-rounded UV nonlinear optical (NLO) behavior. By employing solvent-assisted Tauc bandgap adjustment, the crystal's structure was altered, leading to improved optical characteristics. The material's monoclinic polymorph displays adjustable bandgaps that are impacted by the choice of solvent during the crystallization process. When evaluated against a chemical potential of-2.61 eV, its characteristics were forecasted. Charge displacement across the aromatic ring is observed in the solvent stage, while molecular electrostatic potential (MEP) surfaces highlighted the nitrogen atoms as nucleophilic. The comparative examination of its energy gaps (E gaps ) offers significant perspectives on their prospective uses. Understanding these energy differences is crucial for choosing materials for specific applications like electronic devices, sensors, or catalysis. Moreover, comprehending charge distributions and nucleophilic tendencies can influence the creation of new materials with customized attributes for diverse uses in fields such as chemistry, materials science, and beyond.eninfo:eu-repo/semantics/closedAccessTriazineCharge transferSC-XRDBandgapDFTArticle1562-s2.0-85202548686Q1WOS:001304773300001Q1