Optimizing hole transport efficiency in perovskite solar cells by structural modeling of 1,4-dihydropyrrolo[3,2-<i>b</i>]pyrroles with various donors: a DFT approach.

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-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 intramolecul

SUBMITTER: Shafiq I 

PROVIDER: S-EPMC12645280 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature