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Charge carrier scattering by defects in semiconductors

机译：半导体缺陷导致的载流子散射

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摘要

A first-principles framework for calculating the rates of charge carrier scattering by defects in semiconductors is presented. First a quantitative formalism is outlined, followed by the development of an approximate relative formalism that allows rapid assessment of the effects of different defects on carrier transport in given materials. Representative results are presented that demonstrate the applicability of the relative formalism, which achieves a three to four orders of magnitude reduction in computational cost compared to the full quantitative calculation. The differences between the two formalisms are discussed in light of average carrier scattering by a defect, differences between electron and hole scattering, and variations of the scattering matrix elements throughout the Brillouin zone. Results and analysis are presented within the Born approximation for carrier scattering, which is applicable in the absence of strong interactions between scattering centers (i.e., the dilute limit). The theory as presented can be extended to interacting defects without modification if they can be represented as a set of unit defect clusters/complexes without long-range correlated interactions between them.
机译：提出了一种第一原理框架，用于计算半导体中的缺陷引起的载流子散射速率。首先概述了定量形式，然后发展了一种近似的相对形式，该形式允许快速评估给定材料中不同缺陷对载体运输的影响。提出了具有代表性的结果，这些结果证明了相对形式主义的适用性，与完全定量计算相比，它可以将计算成本降低三到四个数量级。根据缺陷造成的平均载流子散射，电子和空穴散射之间的差异以及整个布里渊区中散射矩阵元素的变化，讨论了两种形式主义之间的差异。结果和分析在载流子散射的Born近似内给出，适用于在散射中心之间不存在强相互作用（即稀释极限）的情况下。如果可以将它们表示为一组单元缺陷簇/复合物，而它们之间没有长期相关的相互作用，则可以将所提出的理论扩展到相互作用的缺陷而无需修改。

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