发表机构
Ruhr University Bochum; Friedrich-Schiller-Universität Jena（波鸿鲁尔大学; 耶拿弗里德里希·席勒大学）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
通过高通量计算结合最小跳跃法和密度泛函理论，发现58种CuI基三元p型透明导体，并泛化了价带化学调控设计规则，为p型卤化物透明导体设计提供新框架。
AI 中文摘要
p型透明导电材料（TCMs）仍然稀缺，限制了透明电子学和串联光伏的发展。在此，我们采用最小跳跃方法结合密度泛函理论，对CuI基三元X-Cu-I化合物进行了高通量计算搜索。通过筛选热力学稳定性、光学透明性和轻空穴有效质量，我们识别出58种候选p型TCMs，其中49种是先前未报道的。其中20种是具有本征空穴载流子的p型简并半导体，包括Cu$_2$FI$_2$（计算带隙3.75 eV，空穴有效质量$0.262\\,m_0$）。我们进一步利用该数据集重新审视了最初为Cu基铜铁矿氧化物制定的价带化学调控（CMVB）设计规则。出现了四个泛化结论：线性Cu配位并非必需，因为四面体配位（配位数=4）与p型TCM特性兼容；该机制扩展到具有I $5p$阴离子态的卤化物体系；Cu $d$态能量中心$\epsilon_d$是价带色散的定量描述符；以及在一价阴离子宿主中，Cu的欠配位通过化学计量电荷平衡驱动本征p型载流子产生。这些结果建立了p型卤化物TCM设计的泛化计算框架。
英文摘要
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$_2$FI$_2$ (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.
