Coupling of electron and ion dynamics in 1D, 2D and 3D materials / Andreas Lücke ; [Promotionskommission: Vorsitzender: Prof. Dr. rer. nat. habil. Cedrik Meier (Universität Paderborn), Erstgutachter: Prof. Dr. rer. nat. habil. Wolf Gero Schmidt (Universität Paderborn), Zweitgutachter: Prof. Dr. rer. nat. habil. Michael Horn-von Hoegen (Universität Duisburg-Essen), Beisitzer: Dr. rer. nat. Matthias Reichelt (Universität Paderborn)]. Paderborn, 2017
Inhalt
- 1 Introduction
- 2 Theoretical foundations
- 2.1 The many-body problem
- 2.2 Density functional theory
- 2.3 Van der Waals interaction
- 2.4 Pseudopotentials
- 2.5 Ab initio description of the quantum conductance
- 2.5.1 Transport through an ideal quantum wire
- 2.5.2 Quantum conductance across a potential barrier
- 2.5.3 Determining the quantum conductance in real systems
- 2.6 Temperature dependent mobility
- 2.7 Bonding analysis
- 3 Transport properties of acr:P3HT
- 3.1 Influence of structural defects
- 3.1.1 acr:P3HT layer displacements
- 3.1.2 Chain Torsions
- 3.1.3 Chain Bending
- 3.1.4 Isomer defect
- 3.1.5 Oxygen impurities
- 3.2 Temperature-dependent hole mobility of acr:P3HT
- 4 Indium nanowires on Si(111)
- 4.1 Quantum conductance of regular indium nanowires upon oxygen adsorption
- 4.2 Optically driven phase transition
- 5 Conclusion
- A Extensions and modifications of the molecular editor Avogadro
- A.1 Input files
- A.2 Minor Bug fixes and Changes
- A.3 Maximize periodic distance
- A.4 Try to restore a molecule from folded atoms into the unit cell
- A.5 Show PWCond system
- A.6 Measure plane angle
- A.7 Put in plane
- B Publications
- Acronyms
- Bibliography