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<p>A key goal in photovoltaic research is optimizing the donor–acceptor balance in the light-absorbing layer of OSCs and PSCs to minimize energy losses during excitation dissociation. Consequently, the bulk heterojunction (BHJ) designs, which combine diverse donor–acceptor materials, are pivotal in advancing OSC and PSC technology. In this study, we altered the terminal acceptor segments of the <b>TPBC</b> molecule to create five new donor molecules with an A-π-D-π-A conformation. Among these, four molecules (<b>TPBC1–TPBC4</b>) show strong potential as electron-transporting materials (ETMs) for use in BHJ-OSCs, while <b>TPBC5</b> functions as a hole transport material (HTM) and is ideal for BHJ-PSCs. Here, DFT and TD-DFT were utilized to examine these molecules. The analysis focused on their frontier molecular orbitals, transition density matrices, density of states, binding and excitation energies, molecular electrostatic potentials, and peak absorption wavelengths (<i>λ</i><sub>max</sub>), along with other critical photovoltaic characteristics. Notably, the <b>TPBC1</b> molecule exhibited outstanding performance, demonstrating the lowest bandgap, excitation, and binding energies, and highest absorption wavelength, fill factor (FF), open-circuit voltage (<InlineEquation ID="IEq1"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="10853_2025_11152_Article_IEq1.gif" Format="GIF" Height="16" Rendition="HTML" Resolution="72" Type="Linedraw" Width="23" /> </InlineMediaObject> <EquationSource Format="TEX">\({V}_{\text{oc}}\)</EquationSource> <EquationSource Format="MATHML"><math> <msub> <mi>V</mi> <mtext>oc</mtext> </msub> </math></EquationSource> </InlineEquation>). The molecular geometries, optical behaviors, and electronic characteristics of the designed molecules suggest that most of the new molecules promote efficient charge transfer, which could enhance the quantum yield of solar energy absorption.</p>

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Novel A-π-D-π-A structured TPBC donors: toward low-energy-loss charge transport in OSCs and PSCs

  • 期刊论文

  • 发表日期：

    2025年7月14日

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  • Muhammad Nouman,
  • Areeba Asif,
  • Ali Raza Ayub,
  • Nimra Maqsood,
  • Aaranda Arooj

摘要

A key goal in photovoltaic research is optimizing the donor–acceptor balance in the light-absorbing layer of OSCs and PSCs to minimize energy losses during excitation dissociation. Consequently, the bulk heterojunction (BHJ) designs, which combine diverse donor–acceptor materials, are pivotal in advancing OSC and PSC technology. In this study, we altered the terminal acceptor segments of the TPBC molecule to create five new donor molecules with an A-π-D-π-A conformation. Among these, four molecules (TPBC1–TPBC4) show strong potential as electron-transporting materials (ETMs) for use in BHJ-OSCs, while TPBC5 functions as a hole transport material (HTM) and is ideal for BHJ-PSCs. Here, DFT and TD-DFT were utilized to examine these molecules. The analysis focused on their frontier molecular orbitals, transition density matrices, density of states, binding and excitation energies, molecular electrostatic potentials, and peak absorption wavelengths (λmax), along with other critical photovoltaic characteristics. Notably, the TPBC1 molecule exhibited outstanding performance, demonstrating the lowest bandgap, excitation, and binding energies, and highest absorption wavelength, fill factor (FF), open-circuit voltage ( \({V}_{\text{oc}}\) V oc ). The molecular geometries, optical behaviors, and electronic characteristics of the designed molecules suggest that most of the new molecules promote efficient charge transfer, which could enhance the quantum yield of solar energy absorption.