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<p>Herein, we have presented a comprehensive analysis of electronic structure and optoelectronic properties of PTB7 polymer and PbX (<i>X</i> = <i>S</i>, Se, Te) cluster-based nanohybrids for highly efficient solar cell applications. Density functional theory (DFT) in addition to time-dependent DFT calculations was employed to accomplish systematized analysis to evaluate the effect of different chalcogenides and iodine-capped PbX clusters on the electronic and photovoltaic characteristics of these nanohybrids. We found that while with bare cluster crucial electron transfer criteria do not meet, iodine capping leads to clear donor–acceptor type-II band alignment confirming photoexcited electron transfer from PTB7 to (PbX)<sub>9</sub> (<i>X</i> = <i>S</i>, Se, Te) clusters. Elaborate assessment of the computational results confirmed that iodine capping tunes the band gap and the lowest band is experienced by PTB7-I-(PbSe)<sub>9</sub> (1.01&#xa0;eV), enhancing the quality of light absorption capturing the entire visible to IR region of solar spectrum offering lowest vertical excitation energy (<i>E</i>₀₋₀ = 0.94&#xa0;eV), better light harvesting capacity, and open-circuit voltage (eV<sub>OC</sub> = 1.3783&#xa0;V). Furthermore, PDOS analysis confirms the drifting of LUMO level and Mulliken charge data demonstrate the highest charge transfer to iodine ( − 0.7479) in PTB7-I-(PbSe)<sub>9</sub> nanohybrids. Furthermore iodine capping strengthens the electronic interaction, with robust orbital overlap (<i>S</i><sub>ab</sub> =  − 0.0532) and the highest effective electronic coupling (<i>J</i><sub>eff</sub> =  − 1.0659&#xa0;eV), corroborating the excellent communications between PTB7 polymer and PbX clusters PTB7-I-(PbSe)<sub>9</sub>. RDG analysis illustrates stabilizing attractive interactions are operating in PTB7-I-(PbSe)<sub>9</sub>. These observations are crucial in the context of rendering road map for highly efficient solar cell device modeling.</p>

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Theoretical study of PTB7-Pb-chalcogenides nanohybrid and tuning via surface capping for high-efficiency solar cell applications: an insight from first principle

  • 期刊论文

  • 发表日期：

    2026年2月18日

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  • Sandip Ghosh,
  • Surajit Saha,
  • Narendra Nath Ghosh,
  • Ranajit Saha,
  • Dilip Debnath

摘要

Herein, we have presented a comprehensive analysis of electronic structure and optoelectronic properties of PTB7 polymer and PbX (X = S, Se, Te) cluster-based nanohybrids for highly efficient solar cell applications. Density functional theory (DFT) in addition to time-dependent DFT calculations was employed to accomplish systematized analysis to evaluate the effect of different chalcogenides and iodine-capped PbX clusters on the electronic and photovoltaic characteristics of these nanohybrids. We found that while with bare cluster crucial electron transfer criteria do not meet, iodine capping leads to clear donor–acceptor type-II band alignment confirming photoexcited electron transfer from PTB7 to (PbX)9 (X = S, Se, Te) clusters. Elaborate assessment of the computational results confirmed that iodine capping tunes the band gap and the lowest band is experienced by PTB7-I-(PbSe)9 (1.01 eV), enhancing the quality of light absorption capturing the entire visible to IR region of solar spectrum offering lowest vertical excitation energy (E₀₋₀ = 0.94 eV), better light harvesting capacity, and open-circuit voltage (eVOC = 1.3783 V). Furthermore, PDOS analysis confirms the drifting of LUMO level and Mulliken charge data demonstrate the highest charge transfer to iodine ( − 0.7479) in PTB7-I-(PbSe)9 nanohybrids. Furthermore iodine capping strengthens the electronic interaction, with robust orbital overlap (Sab =  − 0.0532) and the highest effective electronic coupling (Jeff =  − 1.0659 eV), corroborating the excellent communications between PTB7 polymer and PbX clusters PTB7-I-(PbSe)9. RDG analysis illustrates stabilizing attractive interactions are operating in PTB7-I-(PbSe)9. These observations are crucial in the context of rendering road map for highly efficient solar cell device modeling.