{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["15(54)"],"submitter":["Shafiq I"],"pubmed_abstract":["Hole transport materials (HTMs) are crucial in controlling charge dynamics in perovskite solar cells (PSCs), notably in processes such as interfacial charge separation and electron recombination. Currently, a series of 1,4-dihydropyrrolo[3,2-<i>b</i>]pyrrole (DHPP) based HTMs (PSR and PSD1-PSD7) possessing a D-π-D architecture was designed through molecular engineering with various heterocyclic donors. The photovoltaic and optoelectronic characteristics of the designed derivatives were investigated using the M06 functional with the 6-311G (d,p) basis set in DFT/TD-DFT approaches. All compounds displayed energy gaps in the range of 3.113-3.678 eV, with absorption spectra in the range of 420.5 to 444.3 nm. Frontier molecular orbital (FMO) investigations demonstrated an efficient intramolecul"],"journal":["RSC advances"],"pagination":["46332-46344"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC12645280"],"repository":["biostudies-literature"],"pubmed_title":["Optimizing hole transport efficiency in perovskite solar cells by structural modeling of 1,4-dihydropyrrolo[3,2-&lt;i&gt;b&lt;/i&gt;]pyrroles with various donors: a DFT approach."],"pmcid":["PMC12645280"],"pubmed_authors":["Hussain A","Imran M","Chen K","Shafiq I","Mahmood K","Sarwar F"],"additional_accession":[]},"is_claimable":false,"name":"Optimizing hole transport efficiency in perovskite solar cells by structural modeling of 1,4-dihydropyrrolo[3,2-&lt;i&gt;b&lt;/i&gt;]pyrroles with various donors: a DFT approach.","description":"Hole transport materials (HTMs) are crucial in controlling charge dynamics in perovskite solar cells (PSCs), notably in processes such as interfacial charge separation and electron recombination. Currently, a series of 1,4-dihydropyrrolo[3,2-<i>b</i>]pyrrole (DHPP) based HTMs (PSR and PSD1-PSD7) possessing a D-π-D architecture was designed through molecular engineering with various heterocyclic donors. The photovoltaic and optoelectronic characteristics of the designed derivatives were investigated using the M06 functional with the 6-311G (d,p) basis set in DFT/TD-DFT approaches. All compounds displayed energy gaps in the range of 3.113-3.678 eV, with absorption spectra in the range of 420.5 to 444.3 nm. Frontier molecular orbital (FMO) investigations demonstrated an efficient intramolecul","dates":{"release":"2025-01-01T00:00:00Z","publication":"2025 Nov","modification":"2026-06-05T18:52:17.033Z","creation":"2026-05-20T03:14:13.723Z"},"accession":"S-EPMC12645280","cross_references":{"pubmed":["41306886"],"doi":["10.1039/d5ra05824d"]}}