Investigating the Performance of Newly Designed Benzothiophene‐4,8‐Dione‐Based Dyes for Dye‐Sensitized Solar Cells

This research analyzes newly designed benzo1,2‐b:4,5‐b'dithiophene‐4,8‐dione‐based electron–hole transport dyes (BDD1‐BDD5), focusing mainly on their electronic and photovoltaic parameters. The calculations are performed using density functional theory with the M‐06X/6‐31G+(d,p) level of theory. Their highest occupied molecular orbital energies ( E HOMO ) range from −5.46 to −2.58 eV, while their lowest occupied molecular orbital energies ( E LUMO ) to range from −0.32 to −1.31 eV, with energy gaps ( E gaps ) of 2.67 to −5.88 eV. Their photovoltaic parameters show light harvesting efficiency (LHE) ranging from 0.84 to 0.93 eV, open‐circuit voltage ( V oc ) ranging from 0.88 to 1.45 eV, fill factor (FF) ranging from 0.883 to 0.9117, short‐circuit current ( J sc ) ranging from 29.22 to 37.71 mA cm − 2 , and maximum incident power ( P max ) ranging from 24.01 to 39.92 W with maximum absorbance ( λ max ) ranging from 390 to 557 nm. Their range of global chemical reactivity parameters, such as ionization potential (IP, 2.58–5.46 eV), electron affinity (EA, −0.25–0.32 eV), electronegativity ( x , 1.25–2.61 eV), global hardness ( η , 1.33–2.94 eV), electrophilicity index (0.17–0.38 eV), and softness ( σ , 0.18–0.45 eV), provides insights into the stability, reactivity, electron transfer capabilities, and planarity of molecules. Their natural bond orbital analysis reveals transitions with perturbation energies ranging from 0.34 to 30.85 K cal mol −1 . These findings provide valuable insights into their properties and potential applications, particularly in photovoltaics as organic dyes.