From atomistic tight-binding theory to macroscale drift-diffusion: Multiscale modeling and numerical simulation of uni-polar charge transport in (In,Ga)N devices with random fluctuations

M O'Donovan and D Chaudhuri and T Streckenbach and P Farrell and S Schulz and T Koprucki, JOURNAL OF APPLIED PHYSICS, 130, 065702 (2021).

DOI: 10.1063/5.0059014

Random alloy fluctuations significantly affect the electronic, optical, and transport properties of (In,Ga)N-based optoelectronic devices. Transport calculations accounting for alloy fluctuations currently use a combination of modified continuum-based models, which neglect to a large extent atomistic effects. In this work, we present a model that bridges the gap between atomistic theory and macroscopic transport models. To do so, we combine atomistic tight-binding theory and continuum-based drift- diffusion solvers, where quantum corrections are included via the localization landscape method. We outline the ingredients of this framework in detail and present first results for uni-polar electron transport in single and multi- (In,Ga)N quantum well systems. Overall, our results reveal that both random alloy fluctuations and quantum corrections significantly affect the current-voltage characteristics of uni-polar electron transport in such devices. However, our investigations indicate that the importance of quantum corrections and random alloy fluctuations can be different for single and multi-quantum well systems.

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