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Optimization of ZnPc and TPA-ZnPc phthalocyanines as hole transport materials to improve the performance of perovskite solar cells

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10.3897/j.moem.12.1.166784
Published 20 April 2026
Article , Volume 12, Issue 1, 17-24
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Ammari M. et al. Optimization of ZnPc and TPA-ZnPc phthalocyanines as hole transport materials to improve the performance of perovskite solar cells // Modern Electronic Materials. 2026. Vol. 12. No. 1. pp. 17-24.
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Ammari M., Jabha M., Yaakoubi M., Kharchouf S., Elalaoui A., Mabrouk E. H. Optimization of ZnPc and TPA-ZnPc phthalocyanines as hole transport materials to improve the performance of perovskite solar cells // Modern Electronic Materials. 2026. Vol. 12. No. 1. pp. 17-24.
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TY - JOUR
DO - 10.3897/j.moem.12.1.166784
UR - https://moem.colab.ws/publications/10.3897/j.moem.12.1.166784
TI - Optimization of ZnPc and TPA-ZnPc phthalocyanines as hole transport materials to improve the performance of perovskite solar cells
T2 - Modern Electronic Materials
AU - Ammari, Mustapha
AU - Jabha, Mohamed
AU - Yaakoubi, Mohamed
AU - Kharchouf, Samira
AU - Elalaoui, Abdellah
AU - Mabrouk, El Houssine
PY - 2026
DA - 2026/04/20
PB - НИТУ МИСИС
SP - 17-24
IS - 1
VL - 12
ER -
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@article{2026_Ammari,
author = {Mustapha Ammari and Mohamed Jabha and Mohamed Yaakoubi and Samira Kharchouf and Abdellah Elalaoui and El Houssine Mabrouk},
title = {Optimization of ZnPc and TPA-ZnPc phthalocyanines as hole transport materials to improve the performance of perovskite solar cells},
journal = {Modern Electronic Materials},
year = {2026},
volume = {12},
publisher = {НИТУ МИСИС},
month = {Apr},
url = {https://moem.colab.ws/publications/10.3897/j.moem.12.1.166784},
number = {1},
pages = {17--24},
doi = {10.3897/j.moem.12.1.166784}
}
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Ammari, Mustapha, et al. “Optimization of ZnPc and TPA-ZnPc phthalocyanines as hole transport materials to improve the performance of perovskite solar cells.” Modern Electronic Materials, vol. 12, no. 1, Apr. 2026, pp. 17-24. https://moem.colab.ws/publications/10.3897/j.moem.12.1.166784.
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Keywords

DFT (B3LYP/6-311G (dp))
hole transport material (HTM)
perovskite

Abstract

Perovskite solar cells (PSC) are a promising alternative to silicon cells, achieving a power conversion efficiency of 25.8% in ten years. Research on alternatives is necessary. Phthalocyanines, multifunctional materials, have attracted interest in improving PSCs. Used as a hole transport material (HTM), they offer an alternative to spiro-OMeTAD and PTAA due to their low cost, stability, and electronic properties. This work optimizes zinc phthalocyanine (ZnPc) and triphenylamine zinc phthalocyanine (TPA-ZnPc) molecules using DFT (B3LYP/6-311G (d,p)) to analyze the effect of triphenylamine substitution. Adding triphenylamine modifies molecular geometry and reduces hole transport capacity. The bandgap energies are 2.178 eV (ZnPc) and 2.062 eV (TPA-ZnPc). Although both absorb in the visible range, TPA-ZnPc exhibits enhanced absorption. ZnPc demonstrates strong potential as an hole transport material with MAPbI3.