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Abstract
This study examines the impact of spacers on the performance of six push–pull type molecules (D-π-A) in solar cells. MPTA-1 (without a spacer) is compared to MPTA-2 to MPTA-6, which incorporate thiophene, benzothiazole (BTZ), furane, selenophene, and pyridine spacers. N-phenyl-N-(thiazol-2-yl)aniline (MPTA) is the donor, and dicyanovinyl (DCV) is the acceptor in all molecules. Quantum chemical calculations using Density Functional Theory (DFT) confirm these compounds as suitable electron donors with acceptors like PCBM in bulk-heterojunction solar cells. Key findings: i) molecules absorb in the visible range (446.54 nm to 671.23 nm); ii) energy gaps range from 1.34 eV to 2.21 eV, making them suitable for photovoltaics; iii) MPTA-4 shows the highest power conversion efficiency (PCE) at 14.363 % due to its higher open circuit voltage (Voc) of 1.848 V. The furane spacer significantly enhances photovoltaic properties, making MPTA-4 the most efficient.
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