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Understanding the interplay between thermodynamics and surface kinetics in the growth of dilute nitride alloys from first principles / Hazem Abu Farsakh. 2010
Inhalt
Introduction
Progress and challenges in dilute nitride alloys
Surface kinetics and thermodynamics: Enhancing N solubility
Objectives and the structure of this work
Ab-initio Methods
Introduction
The many-body problem
The Born-Oppenheimer approximation
The basics of Density-Functional Theory (DFT)
The Hohenberg-Kohn theorems
The Kohn-Sham formalism
Exchange-correlation functionals
The pseudopotential approximation
Norm-conserving pseudopotentials
Periodic boundary conditions and Brillouin zone integrations
Periodic boundary conditions for surfaces: The supercell slab approach
Solving the Kohn-Sham equations
The pseudopotential plane-wave method (PS-PW)
All-electron methods
Summary
Density Functional-Based Tight-Binding: Methodology, Implementation, and Examination
Introduction
The DFTB Formalism
Zeroth-order approximation: Standard DFTB
Second-order approximation: Self-consistent charge DFTB
Implementation
DFTB accuracy performance
Structural and cohesive properties
GaAs(001) surface phase diagram
Adatom-surface interaction: Ga adatom
Summary
Computational Details and Material Properties
Introduction
General computational details
Surface calculations
Structural and cohesive properties
Structural properties
Cohesive properties
Thermodynamics of N at GaAs and InAs (001) Surfaces
Introduction
Semiconductor surface reconstructions
Surface energy and thermodynamics
Thermodynamics and solubility of N
The clean GaAs and InAs (001) surfaces
The GaAs(001) surface
The InAs(001) surface
The ab-initio phase diagrams
The effect of local strain on the solubility of N
Stability phase diagrams of N at GaAs(001) surfaces
Results
Solubility of N at GaAs(001) surface
Calculating N solubility: Methodology
Results
Solubility of N at InAs(001) surfaces
Stability phase diagrams and concentration lines
Results
Summary
Kinetic Mechanisms and Barriers for N Adatoms at GaAs(001) Surface
Introduction
Adatom potential energy surface
Mapping the PES of a N adatom on GaAs(001)
Calculating energy barriers
Calculating activation barriers: Kinetic Monte-Carlo
Simplified kinetic model for understanding the KMC results
Subsurface incorporation of N: Two mechanisms
Direct subsurface N incorporation
Indirect subsurface N incorporation: A trapping mechanism
Surface kinetics combined: The incorporation of N
Summary and conclusions
The Interplay Between Thermodynamics and Kinetics: Consequences on Compositional Correlations and on N Solubility in Dilute Nitride Alloys
Introduction
Compositional correlation and anticorrelation in quaternary InxGa1-xAs1-yNy alloys
Identification of the In-N anticorrelation: Experimental findings
Theoretical modeling
Results
Discussion
Solubility of N in GaAs and InAs
Solubility of N in GaAs
Solubility of N in InAs versus GaAs
Summary and conclusions
Conclusions
Monte Carlo Methods
Metropolis Monte Carlo
Kinetic Monte Carlo
Bibliography
List of Publications
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