Enhancing the Photovoltaic Properties via Incorporation of Selenophene Units in Organic Chromophores with A₂-π₂-A₁-π₁-A₂ Configuration: A DFT-Based Exploration.

ABSTRACT: Currently, polymer organic solar cells (POSCs) are widely utilized due to their significant application, such as low-cost power conversion efficiencies (PCEs). Therefore, we designed a series of photovoltaic materials (D1, D2, D3, D5 and D7) by the incorporation of selenophene units (n = 1-7) as π₁-spacers by considering the importance of POSCs. Density functional theory (DFT) calculations were accomplished at MPW1PW91/6-311G (d, p) functional to explore the impact of additional selenophene units on the photovoltaic behavior of the above-mentioned compounds. A comparative analysis was conducted for designed compounds and reference compounds (D1). Reduction in energy gaps (∆E = 2.399 - 2.064 eV) with broader absorption wavelength (λ_max = 655

SUBMITTER: Arshad MN 

PROVIDER: S-EPMC10051165 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature