Abstract
An optimized empirical pseudopotential method (EPM) in conjunction with virtual crystal approximation (VCA) and the compositional disorder effect is used for simulation to extract the electronic material parameters of wurtzite nitride alloys to ensure excellent agreement with the experiments. The proposed direct bandgap results of group-III nitride alloys are also compared with the different density functional theories (DFT) based theoretical results. The model developed in current work, significantly improves the accuracy of calculated band gaps as compared to the ab-initio method based results. The physics of carrier transport in binary and ternary nitride materials is investigated with the help of in-house developed Monte Carlo algorithms for solution of Boltzmann transport equation (BTE) including nonlinear scattering mechanisms. Carrier–carrier scattering mechanisms defined through Coulomb-, piezoelectric-, ionized impurity-, surface roughness-scattering with acoustic and intervalley scatterings, all have been given due consideration in present model. The direct and indirect energy bandgap results have been calibrated with the experimental data and use of symmetric and asymmetric form factors associated with respective materials. The electron mobility results of each binary nitride material have been compared and contrasted with experimental results under appropriate conditions and good agreement has been found between simulated and experimental results.
Highlights
An optimized empirical pseudopotential method (EPM) in conjunction with virtual crystal approximation (VCA) and the compositional disorder effect is used for simulation to extract the electronic material parameters of wurtzite nitride alloys to ensure excellent agreement with the experiments
The present state-of-the-art in studying electronic transport in semiconductors have evolved to the use of band structure calculated using density functional theory (DFT), carrier–phonon interactions using similar ab-initio methods, carrier-impurity scattering using sophisticated methods to account for dielectric screening[3]
This section concentrates on the results obtained regarding specific aspects of electron mobility investigated using the model proposed in this paper, which is based on wide band gap nitride alloys, under various operating conditions
Summary
An optimized empirical pseudopotential method (EPM) in conjunction with virtual crystal approximation (VCA) and the compositional disorder effect is used for simulation to extract the electronic material parameters of wurtzite nitride alloys to ensure excellent agreement with the experiments. The proposed direct bandgap results of group-III nitride alloys are compared with the different density functional theories (DFT) based theoretical results. The physics of carrier transport in binary and ternary nitride materials is investigated with the help of in-house developed Monte Carlo algorithms for solution of Boltzmann transport equation (BTE) including nonlinear scattering mechanisms. The present state-of-the-art in studying electronic transport in semiconductors have evolved to the use of band structure calculated using density functional theory (DFT), carrier–phonon interactions using similar ab-initio methods, carrier-impurity scattering using sophisticated methods to account for dielectric screening[3]. The aim of the present paper is to demonstrate a simple and inexpensive theoretical approach for prediction of the low and high field mobility model for binary and ternary wurtzite nitride alloys for entire concentration range.
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