Multiscale Computational Model of Nitride Semiconductor Nanostructures

Abstract:

Theoretical multiscale model of nitride semiconductor nanostructure is proposed. The model combines various computational methods such as density functional theory, molecular dynamics and kinetic Monte Carlo. As a first step of implementation of proposed approach ab initio calculations of structural and electronic properties of two different structures InN/Si and AlN/AlGaN/GaN heterostructures were carried out. In particular, the influence of oxygen on InN/Si adhesion energy was studied. AlN, GaN, Al_xGa_1-xN (x=0.33) spontaneous and piezoelectric polarizations as well as sheet carrier concentrations at GaN/AlGaN interface were calculated. Obtained value for sheet carrier concentration at GaN/AlGaN interface is close to experimental data.

• Periodical: Advanced Materials Research (Volumes 560-561)
• Pages: 1133-1137
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.560-561.1133
• Online since: August 2012
• Authors: Karine Abgaryan, Ilya Mutigullin, Dmitriy Bazhanov
• Keywords: Heterostructures, Multiscale Modeling, Nitrides, Semiconductor, Two-Dimensional Electron Gas

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