Understanding the interplay between thermodynamics and surface kinetics in the growth of dilute nitride alloys from first principles / Hazem Abu Farsakh. 2010
Content
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 pseudopotential approximation
Periodic boundary conditions and Brillouin zone integrations
Solving the Kohn-Sham equations
Summary
Density Functional-Based Tight-Binding: Methodology, Implementation, and Examination
Introduction
The DFTB Formalism
Implementation
DFTB accuracy performance
Structural and cohesive properties
GaAs(001) surface phase diagram
Adatom-surface interaction: Ga adatom
Summary
Computational Details and Material Properties
Thermodynamics of N at GaAs and InAs (001) Surfaces
Introduction
Semiconductor surface reconstructions
Surface energy and thermodynamics
The clean GaAs and InAs (001) surfaces
The effect of local strain on the solubility of N
Stability phase diagrams of N at GaAs(001) surfaces
Solubility of N at GaAs(001) surface
Solubility of N at InAs(001) surfaces
Summary
Kinetic Mechanisms and Barriers for N Adatoms at GaAs(001) Surface
Introduction
Adatom potential energy surface
Calculating energy barriers
Calculating activation barriers: Kinetic Monte-Carlo
Subsurface incorporation of N: Two mechanisms
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
Summary and conclusions
Conclusions
Monte Carlo Methods
Bibliography
List of Publications