High-Throughput Designing and Investigation of <b>D–A−π–A</b>-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 (<b>GH1</b> to <b>GH5</b>) for application in greenhouse cladding. These new molecules are based on the <b>D–A−π–A</b> framework, and this backbone has been quantum chemically designed by end-capped acceptor modification of the <b>BTD-DTP3</b> 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 (<i>E</i>_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 <b>GH1</b> to <b>GH5</b> 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 (<i>V</i>_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.