High-throughput computational discovery of CuI-based ternary p-type transparent conductors
Abstract
P-type transparent conducting materials (TCMs) remain scarce, limiting progress in transparent electronics and tandem photovoltaics. Here, we perform a high-throughput computational search across CuI-based ternary X--Cu--I compounds using the minima hopping method combined with density functional theory. Filtering for thermodynamic stability, optical transparency, and light hole effective mass, we identify 58 candidate p-type TCMs, of which 49 are previously unreported. Twenty are p-type degenerate semiconductors with intrinsic hole carriers, including Cu2FI2 (calculated gap 3.75 eV, hole effective mass 0.262 m0). We further use this dataset to revisit the chemical modulation of the valence band (CMVB) design rules, originally formulated for Cu-based delafossite oxides. Four generalizations emerge: linear Cu coordination is not required, as tetrahedral coordination (CN = 4) is compatible with p-type TCM character; the mechanism extends to halide-based systems with I 5p anion states; the Cu d state energy center εd is a quantitative descriptor for valence band dispersion; and Cu undercoordination in monovalent-anion hosts drives intrinsic p-type carrier generation through stoichiometric charge balance. These results establish a generalized computational framework for the design of p-type halide TCMs.
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BibTeX
@misc{seifert2026highthroughput,
title = {{High-throughput computational discovery of CuI-based ternary $p$-type transparent conductors}},
author = {Michael Seifert and Miguel A. L. Marques and Silvana Botti},
howpublished = {arXiv},
year = {2026},
month = sep,
doi = {10.48550/arxiv.2609.31277},
eprint = {2609.31277},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2609.31277},
}
RIS
TY - UNPB
TI - High-throughput computational discovery of CuI-based ternary p-type transparent conductors
AU - Michael Seifert
AU - Miguel A. L. Marques
AU - Silvana Botti
PY - 2026
DA - 2026/09/25
PB - arXiv
DO - 10.48550/arxiv.2609.31277
UR - https://arxiv.org/abs/2609.31277
AB - P-type transparent conducting materials (TCMs) remain scarce, limiting progress in transparent electronics and tandem photovoltaics. Here, we perform a high-throughput computational search across CuI-based ternary X--Cu--I compounds using the minima hopping method combined with density functional theory. Filtering for thermodynamic stability, optical transparency, and light hole effective mass, we identify 58 candidate p-type TCMs, of which 49 are previously unreported. Twenty are p-type degenerate semiconductors with intrinsic hole carriers, including Cu_2FI_2 (calculated gap 3.75 eV, hole effective mass 0.262 m_0). We further use this dataset to revisit the chemical modulation of the valence band (CMVB) design rules, originally formulated for Cu-based delafossite oxides. Four generalizations emerge: linear Cu coordination is not required, as tetrahedral coordination (CN = 4) is compatible with p-type TCM character; the mechanism extends to halide-based systems with I 5p anion states; the Cu d state energy center ε_d is a quantitative descriptor for valence band dispersion; and Cu undercoordination in monovalent-anion hosts drives intrinsic p-type carrier generation through stoichiometric charge balance. These results establish a generalized computational framework for the design of p-type halide TCMs.
ER -