Akademik Veri Yönetim Sistemi
JOURNAL OF MOLECULAR STRUCTURE, cilt.1355, 2026 (SCI-Expanded, Scopus)
In this work, we report on the synthesis, structure, optical and electronic properties of a new organic-inorganic 0D perovskite-like bromostannate(IV) material comprising the allylimidazolium cation, (AImd)+. (AImd)2SnBr6 has a zero-dimensional structure crystallized in monoclinic, P21/n space group. The structure consists of [SnBr6]2-units and (AImd)+cations situated between them. Hirshfeld surface analysis, Non-Covalent Interaction Index (NCI) and Quantum Theory of Atoms in Molecules (QTAIM) topological analysis, were utilized to examine the type and nature of compound's interactions in detail. UV-Visible absorption spectroscopy enabled the determination of the direct optical band gap at 2.61 eV. First-principles calculations revealed an indirect fundamental band gap (2.722 eV, D ->Gamma) with a direct transition (2.727 eV, Gamma ->Gamma). This electronic arrangement implies an efficient quasi-direct optical response. Thermogravimetric analysis revealed thermal stability below 250 degrees C. Upon photoexcitation, the bulk crystal exhibits a broad blue emission band with two distinct peaks, implying the existence of multiple radiative recombination pathways, likely attributed to self-trapped excitons (STEs). First-principles calculations were conducted to elucidate the electronic origin of these properties, confirming the direct band gap and detailing orbital contributions from Sn and Br atoms. This study emphasizes the significance of 0D quantum confinement in influencing the optical response of the system, thereby presenting opportunities for optoelectronic applications.