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首页> 外文期刊>The Journal of Chemical Physics >Understanding conductivity anomalies in Cu~I-based delafossite transparent conducting oxides: Theoretical insights
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Understanding conductivity anomalies in Cu~I-based delafossite transparent conducting oxides: Theoretical insights

机译：了解基于Cu〜I的铜铁矿透明导电氧化物的电导率异常：理论见解

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摘要

The CuI-based delafossite structure, CuIMIIIO2, can accommodate a wide range of rare earth and transition metal cations on the MIII site. Substitutional doping of divalent ions for these trivalent metals is known to produce higher p-type conductivity than that occurring in the undoped materials. However, an explanation of the conductivity anomalies observed in these p-type materials, as the trivalent metal is varied, is still lacking. In this article, we examine the electronic structure of CuIMIIIO2 (MIII=Al,Cr,Sc,Y) using density functional theory corrected for on-site Coulomb interactions in strongly correlated systems (GGA+U) and discuss the unusual experimental trends. The importance of covalent interactions between the MIII cation and oxygen for improving conductivity in the delafossite structure is highlighted, with the covalency trends found to perfectly match the conductivity trends. We also show that calculating the natural band offsets and the effective masses of the valence band maxima is not an ideal method to classify the conduction properties of these ternary materials.
机译：基于CuI的铜铁矿结构CuIMIIIO2可在MIII站点上容纳各种稀土和过渡金属阳离子。已知这些三价金属的二价离子取代掺杂会产生比未掺杂材料中更高的p型电导率。然而，由于三价金属的变化，仍缺乏对在这些p型材料中观察到的电导率异常的解释。在本文中，我们使用针对强相关系统（GGA + U）中的现场库仑相互作用校正的密度泛函理论，研究了CuIMIIIO2（MIII = Al，Cr，Sc，Y）的电子结构，并讨论了异常的实验趋势。强调了MIII阳离子与氧之间的共价相互作用对于提高铜铁矿结构中电导率的重要性，发现共价趋势与电导率趋势完全匹配。我们还表明，计算自然带偏移和价带最大值的有效质量不是对这些三元材料的导电特性进行分类的理想方法。

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