论文标题
从电子结构计算的深处缺陷处的辐射捕获率
Radiative capture rates at deep defects from electronic structure calculations
论文作者
论文摘要
我们提出了一种方法，以计算半导体和绝缘体中第一原理的辐射载体捕获系数。通过混合密度功能理论准确地描述了电子结构和晶格弛豫。捕获系数的计算提供了对这些功能在处理局部缺陷状态的准确性的额外验证。我们还讨论了condon近似的有效性，表明即使在较大的晶格松弛时，近似值也是准确的。我们在GAAS上测试该方法：$ v_ \ text {ga} $ - $ \ text {te} _ \ text {as} $ and gan：c $ _ \ text {n} $，对于可靠的实验可用，并且与测量的捕获系数相当一致。
We present a methodology to calculate radiative carrier capture coefficients at deep defects in semiconductors and insulators from first principles. Electronic structure and lattice relaxations are accurately described with hybrid density functional theory. Calculations of capture coefficients provide an additional validation of the accuracy of these functionals in dealing with localized defect states. We also discuss the validity of the Condon approximation, showing that even in the event of large lattice relaxations the approximation is accurate. We test the method on GaAs:$V_\text{Ga}$-$\text{Te}_\text{As}$ and GaN:C$_\text{N}$, for which reliable experiments are available, and demonstrate very good agreement with measured capture coefficients.
