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        MODELING HETEROSTRUCTURES WITH SCHRÖDINGER–POISSON–NAVIER ITERATIVE SCHEMES, EFFECT OF CARRIER CHARGE, AND INFLUENCE OF ELECTROMECHANICAL COUPLING

        D. ROY MAHAPATRA,M. WILLATZEN,R. V. N. MELNIK,B. LASSEN 성균관대학교(자연과학캠퍼스) 성균나노과학기술원 2012 NANO Vol.7 No.4

        This paper presents a detailed investigation of the e®ects of piezoelectricity, spontaneous polarization and charge density on the electronic states and the quasi-Fermi level energy in wurtzite-type semiconductor heterojunctions. This has required a full solution to the coupled Schr€odinger?Poisson?Navier model, as a generalization of earlier work on the Schr€odinger ?Poisson problem. Finite-element-based simulations have been performed on a AlN/GaN quantum well by using both one-step calculation as well as the self-consistent iterative scheme. Results have been provided for ¯eld distributions corresponding to cases with zero-displacement boundary conditions and also stress-free boundary conditions. It has been further demonstrated by using four case study examples that a complete self-consistent coupling of electromechanical ¯elds is essential to accurately capture the electromechanical ¯elds and electronic wavefunctions. We have demonstrated that electronic energies can change up to approximately 0.5 eV when comparing partial and complete coupling of electromechanical ¯elds. Similarly, wavefunctions are signi¯cantly altered when following a self-consistent procedure as opposed to the partial-coupling case usually considered in literature. Hence, a complete self-consistent procedure is necessary when addressing problems requiring more accurate results on optoelectronic properties of lowdimensional nanostructures compared to those obtainable with conventional methodologies.

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