Composition and Surface Termination Control Band Alignments in P3HT/Perovskite Heterostructures
Abstract
Hybrid organic-inorganic perovskite heterostructures are emerging platforms for energy conversion and optoelectronic devices, yet the effects of composition and surface terminations on band alignment remain poorly understood. Here, using high-throughput first-principles calculations, we systematically reveal the effect of composition and surface termination on the band alignment of 820 heterostructures formed between poly(3-hexylthiophene) (P3HT) variants and conventional and mixed-cation metal halide perovskites. Band edge analysis predicts concentration dependent band alignments, with most Pb and Sn based perovskites exhibiting Type II and III behavior while mixed-cation CsMASnBr3 uniquely forms Type-I junctions with all P3HT variants. Explicit interface calculations reveal that surface termination can reverse the predicted alignment in conventional tin perovskites, while the mixed cation perovskite preserves Type-I alignment with P3HT regardless of termination. Despite negligible charge transfer, termination dependent band offsets produce markedly different carrier confinement, establishing design principles for engineering P3HT/perovskite interfaces.
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BibTeX
@misc{alidoust2026composition,
title = {{Composition and Surface Termination Control Band Alignments in P3HT/Perovskite Heterostructures}},
author = {Somayyeh Alidoust and V. Ongun Özçelik},
howpublished = {arXiv},
year = {2026},
month = sep,
doi = {10.48550/arxiv.2609.09566},
eprint = {2609.09566},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2609.09566},
}
RIS
TY - UNPB
TI - Composition and Surface Termination Control Band Alignments in P3HT/Perovskite Heterostructures
AU - Somayyeh Alidoust
AU - V. Ongun Özçelik
PY - 2026
DA - 2026/09/09
PB - arXiv
DO - 10.48550/arxiv.2609.09566
UR - https://arxiv.org/abs/2609.09566
AB - Hybrid organic-inorganic perovskite heterostructures are emerging platforms for energy conversion and optoelectronic devices, yet the effects of composition and surface terminations on band alignment remain poorly understood. Here, using high-throughput first-principles calculations, we systematically reveal the effect of composition and surface termination on the band alignment of 820 heterostructures formed between poly(3-hexylthiophene) (P3HT) variants and conventional and mixed-cation metal halide perovskites. Band edge analysis predicts concentration dependent band alignments, with most Pb and Sn based perovskites exhibiting Type II and III behavior while mixed-cation CsMASnBr3 uniquely forms Type-I junctions with all P3HT variants. Explicit interface calculations reveal that surface termination can reverse the predicted alignment in conventional tin perovskites, while the mixed cation perovskite preserves Type-I alignment with P3HT regardless of termination. Despite negligible charge transfer, termination dependent band offsets produce markedly different carrier confinement, establishing design principles for engineering P3HT/perovskite interfaces.
ER -