Abstract

A series of oligomer-type donor photovoltaic materials (MP2–MP9) were designed via the incorporation of selenophene unit (n = 1–8) in MP1 as π-spacer. In order to accomplish the electronic, photophysical, and photovoltaic (PV) behavior of MPR and MP1–MP9, quantum chemical calculations were performed through the density functional theory (DFT) approach. The M06/6-311G (d,p) level was selected for current investigation through a benchmark study between experimental and DFT values of λmax at various functionals of MPR compound. Descending in energy gap (3.058–2.476 eV) with wider absorption wavelength (652.998–513.392 nm) in dichloromethane along with greater charge transmission were probed with the addition of selenophene unit as compared to MPR. The studied chromophores were perceived to have Voc and FF ranging from 1.320–1.728 V and 0.903–0.923 %, respectively. These findings provide valuable insights into the design of oligomer-type donor materials with optimized electronic and photophysical properties, which could enhance the performance and efficiency of organic photovoltaic devices.

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