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
Content
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