{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["15(11)"],"submitter":["Hassan N"],"pubmed_abstract":["The everlasting pursuit of hybrid organic-inorganic lead-free semiconductors has directed the focus towards eco-friendly copper-based systems, perhaps because of the diversity in chemistry, controlling the structure-property relationship. In this work, we report single crystals of a Cu(i) halide-based perovskite-like organic-inorganic hybrid, (TMA)Cu<sub>2</sub>Br<sub>3</sub>, (TMA = tetramethylammonium), consisting of unusual one-dimensional inorganic anionic chains of -(Cu<sub>2</sub>Br<sub>3</sub>)-, electrostatically stabilized by organic cations, and the Cu(i)-Cu(i) distance of 2.775 Å indicates the possibility of cuprophilic interactions. X-ray photoelectron spectroscopy measurements further confirmed the presence of exclusive Cu(i) in (TMA)Cu<sub>2</sub>Br<sub>3</sub> and electronic structure calculations based on density functional theory suggested a direct bandgap value of 2.50 eV. The crystal device demonstrated an impressive bulk photovoltaic effect due to the emergence of excitonic Cu(i)-Cu(i) interactions, as was clearly visualized in the charge-density plot as well as in the Raman spectroscopic analysis. The single crystals of a silver analogue, (TMA)Ag<sub>2</sub>Br<sub>3</sub>, have also been synthesized revealing a Ag(i)-Ag(i) distance of 3.048 Å (signature of an argentophilic interaction). Unlike (TMA)Cu<sub>2</sub>Br<sub>3</sub>, where more density of states from Cu compared to Br near the Fermi level was observed, (TMA)Ag<sub>2</sub>Br<sub>3</sub> exhibited the opposite trend, possibly due to variation in the ionic potential influencing the overall bonding scenario."],"journal":["Chemical science"],"pagination":["4075-4085"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC10935718"],"repository":["biostudies-literature"],"pubmed_title":["Excitonic cuprophilic interactions in one-dimensional hybrid organic-inorganic crystals."],"pmcid":["PMC10935718"],"pubmed_authors":["Nagaraja S","Saha S","Hassan N","Ballav N","Tarafder K"],"additional_accession":[]},"is_claimable":false,"name":"Excitonic cuprophilic interactions in one-dimensional hybrid organic-inorganic crystals.","description":"The everlasting pursuit of hybrid organic-inorganic lead-free semiconductors has directed the focus towards eco-friendly copper-based systems, perhaps because of the diversity in chemistry, controlling the structure-property relationship. In this work, we report single crystals of a Cu(i) halide-based perovskite-like organic-inorganic hybrid, (TMA)Cu<sub>2</sub>Br<sub>3</sub>, (TMA = tetramethylammonium), consisting of unusual one-dimensional inorganic anionic chains of -(Cu<sub>2</sub>Br<sub>3</sub>)-, electrostatically stabilized by organic cations, and the Cu(i)-Cu(i) distance of 2.775 Å indicates the possibility of cuprophilic interactions. X-ray photoelectron spectroscopy measurements further confirmed the presence of exclusive Cu(i) in (TMA)Cu<sub>2</sub>Br<sub>3</sub> and electronic structure calculations based on density functional theory suggested a direct bandgap value of 2.50 eV. The crystal device demonstrated an impressive bulk photovoltaic effect due to the emergence of excitonic Cu(i)-Cu(i) interactions, as was clearly visualized in the charge-density plot as well as in the Raman spectroscopic analysis. The single crystals of a silver analogue, (TMA)Ag<sub>2</sub>Br<sub>3</sub>, have also been synthesized revealing a Ag(i)-Ag(i) distance of 3.048 Å (signature of an argentophilic interaction). Unlike (TMA)Cu<sub>2</sub>Br<sub>3</sub>, where more density of states from Cu compared to Br near the Fermi level was observed, (TMA)Ag<sub>2</sub>Br<sub>3</sub> exhibited the opposite trend, possibly due to variation in the ionic potential influencing the overall bonding scenario.","dates":{"release":"2024-01-01T00:00:00Z","publication":"2024 Mar","modification":"2025-04-21T19:06:27.054Z","creation":"2025-04-05T17:29:36.547Z"},"accession":"S-EPMC10935718","cross_references":{"pubmed":["38487229"],"doi":["10.1039/d3sc06255d"]}}