Abstract
The efficiency of photovoltaic solar cells (PSCs) heavily relies on hole-transport materials (HTMs). Understanding the intricate relationship between structure and properties is pivotal in crafting effective HTMs. In this study a set of 4 new organic molecules were strategically crafted using different core and π-linkers to analyze their role as potential novel HTMs. We delve into understanding and investigate how their structures influence the electronic, optical, and hole-transport properties of designed HTMs using DFT and TDDFT methodology. The efficacy of the newly designed molecules is assessed across multiple dimensions, encompassing frontier molecular orbitals, absorption spectra, hole mobility, electrostatic potential (ESP), transition density matrix, density of states, reorganization energy (RE), binding energy (BE), dipole moment stability etc., providing a comprehensive evaluation of their performance. The calculated properties are further compared with well known HTM spiro-OMeTAD. Results indicate that three out of the four analyzed compounds can serve as preferential HTM candidate for PSC device as a consequence of narrow band gap, small excitation energy, low RE of hole, good stability and low binding energy. Our ESP results suggest that achieving planarity between the core and the linking phenyl group within the triphenylamine moiety is crucial for enhancing charge transport efficiency and elevating the optical and electronic characteristics of the investigated HTMs. This study provides crucial insights for the deliberate and effective design of high-performance HTMs.
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R.S.:DFT, Data Analysis, Manuscript writingK.S.: DFT, Data Analysis, Manuscript writingS.B.E: Software, DFT, Data AnalysisM.G.: Conceptualization, Manuscript writing, reviewing & editing.
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Singh, R., Sharma, K., Elavarasi, S.B. et al. Exploring the impact of tailored π-linkers on perovskite solar cell efficiency: a computational study in triphenylamine-based hole transport material design. Opt Quant Electron 56, 1002 (2024). https://doi.org/10.1007/s11082-024-06902-w
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DOI: https://doi.org/10.1007/s11082-024-06902-w