The impact of grading the GaAs/AlGaAs interface on carrier dynamics in a potential well barrier (PWB) diode has been explored and demonstrated in this paper. Three heterostructures in the GaAs/AlGaAs system namely GaAs/Al0.2Ga0.8As, GaAs/Al0.3Ga0.7As, and GaAs/Al0.4Ga0.6As with corresponding band offsets of 0.10, 0.25, and 0.30 eV, respectively, are investigated using the drift‐diffusion (DD) and Monte Carlo (MC) models. The behavior of the diodes with different band offsets are compared in terms of mean electron velocity, mean electron energy, and density of charge along the intrinsic regions and in the potential well. The MC simulation model enables the effects of space‐charge injection and carrier heating, which are not included in previous study of these structures, be treated quantitatively. Significant differences exist in the behavior of the three heterojunctions as this impacts the curvature coefficient and ideality factor of the diode. Both the ideality factor and curvature coefficient reflect the magnitude of band offset of the heterojunctions (interface).
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