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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.