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Pfanner, Gernot: The dangling-bond defect in silicon : Insights into electronic and structural effects from first-principles calculations of the EPR-parameters. 2012
Inhalt
Introduction: a-Si:H solar cells
Electron paramagnetic resonance
Introduction
EPR-parameters
Overview
The electron Zeeman interaction
The hyperfine interaction
Summary
Theoretical modelling of EPR-parameters
Density-functional theory
Fundamental concepts
Practical aspects of DFT-calculations
The g-tensor
Hyperfine parameters
Summary
Dangling bonds in molecular and crystalline silicon systems
Modelling
Quantification of the accuracy
Convergence tests
Comparison to an all-electron method
Comparison to experiment
General characteristics of the db-defect
Molecular dangling bonds
Crystalline dangling bonds
Hydrogen
Bond-parameter trends of EPR-parameters
Bond-parameter dependence of the tetrasilyl radical
Bond-angle dependence of c-Si models
Strain dependence of c-Si models
Summary
Dangling bonds in hydrogenated amorphous silicon
Modelling
Statistical analysis of EPR-parameters
Structural aspects of dangling bonds in a-Si:H
Categorization
Localized db-defects
Hydrogen
The discrepancy between theory and experiment
Methodological aspects
Charging
Strain
Summary and Outlook
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