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 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