Radiative capture rates at deep defects from electronic structure calculations
Radiative capture rates at deep defects from electronic structure calculations
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根据电子结构计算得出深缺陷处的辐射捕获率
DOI：
10.1103/physrevb.102.085305
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发表时间：
2020
影响因子：
3.7
通讯作者：
C. G. Van de Walle
中科院分区：
文献类型：
--
作者：
C. Dreyer;A. Alkauskas;J. L. Lyons;C. G. Van de Walle
我们提出了一种从第一性原理计算半导体和绝缘体深度缺陷处辐射载流子捕获系数的方法。用混合密度泛函理论精确地描述了电子结构和晶格弛豫。捕获系数的计算为这些函数在处理局部缺陷状态时的准确性提供了额外的验证。我们还讨论了Condon近似的有效性，表明即使在大晶格松弛的情况下，该近似也是准确的。我们在GaAs:${V}_{\text{Ga}}\text{\ensuremath{-}}{\text{Te}}_{\text{As}}$和GaN:${\mathrm{C}}_{\text{N}}$上测试了该方法，得到了可靠的实验结果，与测量的捕获系数非常吻合。
We present a methodology to calculate radiative carrier capture coefficients at deep defects in semiconductors and insulators from first principles. Electronic structure and lattice relaxations are accurately described with hybrid density functional theory. Calculations of capture coefficients provide an additional validation of the accuracy of these functionals in dealing with localized defect states. We also discuss the validity of the Condon approximation, showing that even in the event of large lattice relaxations the approximation is accurate. We test the method on GaAs:${V}_{\text{Ga}}\text{\ensuremath{-}}{\text{Te}}_{\text{As}}$ and GaN:${\mathrm{C}}_{\text{N}}$, for which reliable experiments are available, and demonstrate very good agreement with measured capture coefficients.
影响因子：
44.1
作者：
Freysoldt, Christoph;Grabowski, Blazej;Van de Walle, Chris G.
通讯作者：
Van de Walle, Chris G.