Metal oxides can act as insulators, semiconductors, or metals depending on their chemical composition and crystal structure. Metal oxide semiconductors, which support equilibrium populations of electron and hole charge carriers, have widespread applications including batteries, solar cells, and display technologies. It is often difficult to predict in advance whether these materials will exhibit localized or delocalized charge carriers upon oxidation or reduction. We combine data from first-principles calculations of the electronic structure and dielectric response of 214 metal oxides to predict the energetic driving force for carrier localization and transport. We assess descriptors based on the carrier effective mass, static polaron binding energy, and Fröhlich electron-phonon coupling. Numerical analysis allows us to assign p- and n-type transport of a metal oxide to three classes: (i) band transport with high mobility; (ii) small polaron transport with low mobility; and (iii) intermediate behavior. The results of this classification agree with observations regarding carrier dynamics and lifetimes and are used to predict 10 candidate p-type oxides.

中文翻译：

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金属氧化物中电子和空穴电荷载流子的描述符。

金属氧化物可以根据其化学成分和晶体结构充当绝缘体，半导体或金属。支持电子和空穴电荷载流子平衡填充的金属氧化物半导体具有广泛的应用，包括电池，太阳能电池和显示技术。通常通常很难预先预测这些材料在氧化或还原后会显示出局部或离域的电荷载流子。我们结合来自214种金属氧化物的电子结构和介电响应的第一性原理计算的数据，以预测用于载流子定位和运输的能量驱动力。我们基于载体有效质量，静态极化子结合能和Fröhlich电子-声子耦合来评估描述符。数值分析使我们可以将金属氧化物的p型和n型传输分为三类：（i）具有高迁移率的能带传输；（ii）低迁移率的小极化子运输；（iii）中间行为。该分类的结果与关于载流子动力学和寿命的观察结果一致，并被用于预测10种候选p型氧化物。