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In this paper, a realistic atomic model is used to study the atomic ordering effect on electronic structures of Si0.5Ge0.5. The hybrid density functional theory (DFT), HSE06, is chosen as the methodology. The calculated bandgap and effective masses of Si and Ge at various symmetry points are first validated by the reported experimental data and empirical pseudo-potential method (EPM) calculations...
The ab initio work quantitatively explains the physical mechanism of threshold voltage shifts in n-type and p-type metal-oxide-semiconductor field-effect transistors with HfO2/Al2O3 gate stack. In the study, the θ phase alumina has been chosen for better lattice matching of the (100) HfO2 and (100) Si substrate. Using dipole correction method, the dominant dipole moment responsible for the threshold...
Stress-Memorization-Technique by Si dislocations is effective in enhancing NFET device performance [1,2]. For the first time, MD (Molecular Dynamic) simulations are applied to explain the formation mechanism of dislocations during the Solid-Phase-Epitaxy-Regrowth (SPER) process. A semi- empirical TCAD method based on lattice-KMC (L-KMC) is then developed to predict dislocation formation. The simulated...
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