High-Throughput Designing and Investigation of D–A−π–A-Type Donor Materials for Potential Application in Greenhouse-Integrated Solar Cells

Integration of photovoltaics (PVs) into an agricultural framework, such as greenhouses, is known as “agrivoltaics”, which has recently emerged as a hot topic for research in order to enhance the food production. In this aspect, we have efficiently designed five new donor molecules (GH1 to GH5) for application in greenhouse cladding. These new molecules are based on the D–A−π–A framework, and this backbone has been quantum chemically designed by end-capped acceptor modification of the BTD-DTP3 molecule. The photo-physical, optoelectronic, and PV characteristics of these newly designed molecules have been computed with the aid of density functional theory (DFT) and time-dependent DFT approaches. Theoretically proposed molecules have disclosed good geometrical parameters such as a narrow band gap (E_g = 3.82 to 4.12 eV) with a bathochromic shift in the visible region (λ_max = 566 to 588 nm). Least values of binding, excitation, and reorganizational energies are observed for GH1 to GH5 molecules, which indicate that the designed molecules are potential candidates for high charge mobility with enhanced current charge density. Open-circuit voltage values are quite high (V_oc = 2.20 to 2.32 V), and it suggests that the studied molecules can efficiently enhance the power conversion efficiency of greenhouse-integrated (GHI) solar cells. The outcomes of all the analyses advocate that the theoretically modeled molecules are potential candidates for highly stable GHI solar cell applications.