biostudies-literatureUnknown15(54)Shafiq IHole 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-b]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 intramoleculRSC advances46332-46344https://www.ebi.ac.uk/biostudies/studies/S-EPMC12645280biostudies-literatureOptimizing hole transport efficiency in perovskite solar cells by structural modeling of 1,4-dihydropyrrolo[3,2-b]pyrroles with various donors: a DFT approach.PMC12645280Hussain AImran MChen KShafiq IMahmood KSarwar FfalseOptimizing hole transport efficiency in perovskite solar cells by structural modeling of 1,4-dihydropyrrolo[3,2-b]pyrroles with various donors: a DFT approach.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-b]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 intramolecul2025-01-01T00:00:00Z2025 Nov2026-06-05T18:52:17.033Z2026-05-20T03:14:13.723ZS-EPMC126452804130688610.1039/d5ra05824d