16 March 2015 Atomistic description of wave function localization effects in InxGa1-xN alloys and quantum wells
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We present a detailed analysis of wave function localization effects in InxGa1−xN alloys and quantum wells. Our work is based on density functional theory to analyze the impact of isolated and clustered In atoms on the wave function localization characteristics in InxGa1−xN alloys. We address the electronic structure of In0.25Ga0.25N/GaN quantum wells by means of an atomistic tight-binding model. Random alloy fluctuations in the quantum well region and well-width fluctuations are explicitly taken into account. The tight-binding model includes strain and built-in field fluctuations arising from the random In distribution. Our density functional theory study reveals increasing hole wave function localization effects when an increasing number of In atoms share the same N atom. We find that these effects are less pronounced for the electrons. Our tight-binding analysis of In0.25Ga0.27N/GaN quantum wells also reflects this behavior, revealing strong hole localization effects arising from the random In atom distribution. We also show that the excited hole states are strongly localized over an energy range of approximately 50 meV from the top of the valence band. For the quantum wells considered here we observe that well-width fluctuations lead to electron wave function localization effects.
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Stefan Schulz, Stefan Schulz, O. Marquardt, O. Marquardt, C. Coughlan, C. Coughlan, M. A. Caro, M. A. Caro, O. Brandt, O. Brandt, E. P. O'Reilly, E. P. O'Reilly, "Atomistic description of wave function localization effects in InxGa1-xN alloys and quantum wells", Proc. SPIE 9357, Physics and Simulation of Optoelectronic Devices XXIII, 93570C (16 March 2015); doi: 10.1117/12.2084800; https://doi.org/10.1117/12.2084800

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