Eine linear skalierende DFT-Methode und Hochdurchsatz-Rechnungen für p-leitende, transparente Halbleiter / von Hendrik Wiebeler ; [Promotionskommission Vorsitzende: Prof. Dr. Claudia Schmidt, Erstgutachter: Prof. Dr. Thomas D. Kühne, Zweitgutachter: Prof. Dr. Matthias Bauer, Drittgutachter: Dr. Hossein Mirhosseini, Beisitzer: PD Dr. Hans Egold]. Paderborn, 2020
Content
- Abstract/ Zusammenfassung
- Linear scaling
- Introduction
- Grand canonical decomposition method
- Results and discussion
- Molecular dynamics simulations with noisy forces
- Conclusions
- High-throughput methodology
- Solar cells and the SpeedCIGS-project
- Solar cells
- p-n junction
- The SpeedCIGS-project
- Overview of the methodology
- Meaning of workflow and high-throughput in this work
- Screening procedure
- Database
- Stability
- Effective mass
- Boltzmann transport theory
- Boltzmann transport theory in computational materials science
- Methods based on calculating the band curvature
- Finding a suitable method for high-throughput calculations
- Band gap and band alignment via branch point
- Band alignment via branch point
- Implementation
- Band gap validation
- Branch point for predicting p- or n-type behavior
- Defect chemistry
- Results of the high-throughput screening
- Binary screening
- Data description
- Defect chemistry
- Overview of screening criteria
- Ternary compounds as a means to improve binaries?
- Study of established p-type materials
- Halide study
- Database screening
- Band alignment and branch point
- Intrinsic defect chemistry
- Dopants
- Discussion and literature survey
- Shortcomings of the screening approach
- Conclusions
- Pnictide study
- Chalcogenide studies
- Bibliography & Acknowledgments