研究目的
Investigating the phase stability and impact on the device performance of point defects in GaAs/AlAs superlattice under extreme conditions.
研究成果
The antisite defects are energetically more favorable in GaAs/AlAs superlattice. The AsX and XAs defects induce metallicity, while GaAl and AlGa antisite defects have slight effects on the electronic structure. Interstitial and vacancy defects significantly reduce the band gap or induce metallicity and decrease electron mobility, whereas antisite defects have relatively smaller influences.
研究不足
The study focuses on the theoretical calculations and may not fully account for all experimental conditions and complexities.
1:Experimental Design and Method Selection:
The study employs hybrid density functional theory (HSE) for structural relaxations and band structure calculations.
2:Sample Selection and Data Sources:
The study considers GaAs/AlAs superlattice with point defects including vacancies, interstitials, and antisites.
3:List of Experimental Equipment and Materials:
Vienna Ab Initio Simulation Package (VASP) is used for calculations.
4:Experimental Procedures and Operational Workflow:
Structural relaxations are performed within the standard DFT framework, and band structures are calculated by the hybrid DFT method.
5:Data Analysis Methods:
The defect formation energies, band structures, and electron mobility are analyzed.
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