Structure-property relationship and design of carbazole naphthalene-based linear materials for organic and perovskite photovoltaics.

ABSTRACT: To enhance the stability and efficiency of organic and perovskite solar cells, hole transport materials (HTMs) have garnered significant research attention. In this study, eight novel donor-based HTMs with a D-C-D-B-A (donor-core-donor-bridge-acceptor) architecture are designed by substituting the electronegative oxygen atom in the synthetic reference molecule AQ-R with various electron-withdrawing groups. This structural modification aimed to expand and fine-tune the photovoltaic and optoelectronic properties of organic and perovskite solar cells. Comprehensive computational analyses are conducted using density functional theory (DFT) and time-dependent (TD-DFT) approaches. The objective of all these analyses is to investigate the molecular geometries, optical properties, and photovoltaic

SUBMITTER: Ghaffar A 

PROVIDER: S-EPMC12442235 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature