Computational design of organic hole-transporting materials: A case study of indigoids for tin-based and mixed-metal perovskite solar cells
Mustazheb D. Balanay M.P.
15 October 2025Elsevier Ltd
Materials Chemistry and Physics
2025#344
This research investigates the development of novel hole transporting materials (HTMs) for tin and mixed metal perovskite solar cells (PSCs) using indigoid structures. Theoretical calculations based on density functional theory were performed to evaluate the energy levels, stability, and hole transport properties of these potential materials. A simple linear regression analysis was used to validate the theoretical methods and to create an estimation model for the actual energy of the highest occupied molecular orbital (HOMO) of the indigoid structures. The calculation of the ground-state oxidation potential has shown better agreement with the experimental HOMO energy values than the values derived from Koopmans theorem. Among the benchmarked exchange-correlation functionals (APFD, B3LYP, M06-2X, ωB97XD, and LC-ωHPBE), LC-ωHPBE exhibited the best correlation with the references, achieving the lowest mean square error (MSE) of 3.15 x 10−4 and the highest Pearsons r value of 0.935. For the calculation of the excitation energies, the functionals B3LYP, CAM-B3LYP, M06-2X, LC-ωHPBE, and ωB97XD were examined, with the functional ωB97XD providing the highest Pearsons r value of 0.906 and the lowest MSE of 3.75 × 10−4. Contrary to the expectation, the accuracy of the estimated energies did not improve upon increasing the basis set from 6-31G(d,p) to cc-pVTZ. The influence of the bonding position of the new substituents on the final HOMO energy was elucidated and utilized in the development of new structures. In particular, indigoids with electron-donating groups at the 5,5′-positions were identified as energetically suitable for use as HTMs in CsSnI3 and MASn0.5Pb0.5I3 PSCs.
CsSnI3 , Frontier molecular orbital , Indigo , Linear regression , MASn0.5Pb0.5I3
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Chemistry Department, Nazarbayev University, 53 Kabanbay Batyr Ave., Astana, 010000, Kazakhstan
Chemistry Department
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