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High-throughput computational discovery of CuI-based ternary p-type transparent conductors

M. Seifert, M. Marques, S. Botti

arXiv: 2609.31277, 1, 2609.31277, (2026)

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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 (calcu- lated 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 coordi- nation (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 ǫd 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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{"type":"article", "name":"m.seifert20269", "author":"M. Seifert and M. Marques and S. Botti", "title":"Highthroughput computational discovery of CuIbased ternary ptype transparent conductors", "journal":"arXiv: 2609.31277", "volume":"1", "OPTnumber":"", "OPTmonth":"9", "year":"2026", "OPTpages":"2609.31277", "OPTnote":"", "OPTkey":"", "DOI":""}
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