Adiabatic and nonadiabatic contributions to the cross section for carrier capture by defects in semiconductors*

Recent progress in first-principles calculations of multiphonon processes in solids [1,2] allows direct calculation of nonradiative hot-carrier capture cross sections of defects in semiconductors. Here we report the development of a faster and more accurate time-domain integration method for calculations of capture cross sections that are converged with respect to the number of phonon modes. By applying the improved method, we calculated the Frank-Condon (zeroth-order) term as well as the adiabatic and non-adiabatic first-order terms [1] for electron capture cross section by the Si dangling bond of a triply-hydrogenated vacancy in Si and hole capture cross section by substitutional carbon in GaN.
[1] G. D. Barmparis, Y. S. Puzyrev, X.-G. Zhang, and S. T. Pantelides, Phys. Rev. B 92, 214111 (2015).
[2] A. Alkauskas, Q. Yan, and C. G. Van de Walle, Phys. Rev. B 90, 075202 (2014).