Designing efficient materials for high-performance of non-fullerene organic solar cells through side-chain engineering on DBT-4F derivatives by non-fused-ring electron acceptors
Ahmad Raza,
Muhammad Ans,
Rasheed Ahmad Khera
Abstract:In this study, the end-capped engineering is carried out on DBT-4F (R) by modifying terminal acceptors to improve optoelectronic and photovoltaic attributes. Seven molecules (AD1-AD7) are modeled using different push-pull acceptors. DFT/B3LYP/6-31G along with its time-dependent approach (TD-DFT) are on a payroll to investigate ground state geometries, absorption maxima (λmax), energy gap (Eg), excitation energy (Ex), internal reorganization energy, light harvesting efficiency (LHE), dielectric constant, open c… Show more
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