First-principles theory of nonradiative carrier capture via multiphonon emission
By Audrius Alkauskas, Q. Yan, C. D. Walle. 2014
265 citations recorded by the source corpus.
We develop a practical first-principles methodology to determine nonradiative carrier capture coefficients at defects in semiconductors. We consider transitions that occur via multiphonon emission. Parameters in the theory, including electron-phonon coupling matrix elements, are computed consistently using state-of-the-art electronic structure techniques based on hybrid density functional theory. These provide a significantly improved description of bulk band structures, as well as defect geometries and wavefunctions. In order to properly describe carrier capture processes at charged centers, we put forward an approach to treat the effect of long-range Coulomb interactions on scattering states in the framework of supercell calculations. We also discuss the choice of initial conditions for a perturbative treatment of carrier capture. As a benchmark, we apply our theory to several hole-capturing centers in GaN and ZnO, materials of high technological importance in which the role of defects is being actively investigated. Calculated hole capture coefficients are in good agreement with experimental data. We discuss the insights gained into the physics of defects in wide-band-gap semiconductors, such as the strength of electron-phonon coupling and the role of different phonon modes.
Subfields: Atomic and Molecular Physics, and Optics
View Paper: https://www.semanticscholar.org/paper/63b100c21ad62853267313ba7c9f634ed600c6ce
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In Atomic and Molecular Physics, and Optics
Citations in the corpus
- Needs, Trends, and Advances in Inorganic Scintillators (2018, background): “parameters, such as multiphonon capture and recombination rates [214]–[216], the parameters that are very important for”