Excitonic and Vibrational Dynamics in Nanotechnology

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ISBN: 9789814241304 | 981424130X
Cover: Trade Book
Copyright: 3/5/2009

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The book investigates QDs and SWCNTs using quantum-chemical calculations that describe intricate details of excited state phenomena, and provides information about the mechanisms that occur on the atomic level and that are extremely difficult if not impossible to probe experimentally. It delivers, consistently and coherently, a novel approach to the nanomaterials which is promising for today¿s technologies as well as their future.

Preface	p. vii
Introduction	p. 1
Common Features of Low-Dimensional Nanomaterials	p. 2
Intriguing Phenomena in Quantum Dots and Potential Applications	p. 4
Advantages and Challenges of Technological Applications of Carbon Nanotubes	p. 8
Excitonic Character and Numerical Approaches to QDs and SWCNTs	p. 11
Electronic Structure and Phonon-Induced Carrier Relaxation in CdSe and PbSe Quantum Dots	p. 17
Carrier Dynamics in quantum Dots: Review of Exciting Theroretical and Experimental Approaches	p. 18
Theoretical Considerations of Electronic and Optical Properties of Quantum Dots	p. 18
Dependence of Electronic Structure on a Host Material: CdSe and PbSe Quantum Dots	p. 23
Experimental Rates of Carrier Relaxation in Quantum Dots: Phonon Bottleneck Problem	p. 27
Simulations of Nonadiabatic Dynamics: Trajectory Surface Hopping (TSH) in Density Functional Theory (DFT)	p. 30
Time-Dependent Kohn-Sham Theory (TDKS)	p. 31
Fewest Switches Surface Hopping in the Kohn-Sham Representation	p. 33
Simulation Details	p. 35
Results and Discussion	p. 38
Electronic Structure at Zero Kelvin: Effects of Surface Reconstructions and Passivation	p. 38
Evolution of Electronic Structure upon Temperature	p. 45
Optical Spectra of CDSe and PbSe Quantum Dots	p. 48
Active Phonon Modes	p. 52
Phonon-Induced Electron and Hole Relaxation	p. 55
Simulated Rates and Regimes of Carrier Relaxation	p. 59
Conclusions	p. 62
Phonon-Induced Free Carrier Dynamics in Carbon Nanotubes	p. 65
Dynamics in Nanotubes: Optical Experiments	p. 66
Electronic Structure	p. 70
Theoretical Considerations	p. 72
Semiclassical Model of Dephasing	p. 72
Decoherence Effects	p. 73
Simulation Details	p. 74
Results and Discussion	p. 76
Phonon-Induced Intraband Relaxation	p. 76
Estimates of Dephasing Timescales in SWCNTs	p. 79
Nonradiative Recombination in a Semiconducting SWCNT	p. 85
Conclusions	p. 90
Including Electron-Hole Correlations: Excitonic and Vibrational Properties of Carbon Nanoutbes	p. 93
Introduction	p. 64
Experimental Evidence of Excitons and Strong Exciton-Phonon Copuling in SWCNTs	p. 94
Available Theoretical Approaches Calculating Excitonic and Vibrational Effects	p. 97
Computational ESMD Methodology	p. 99
Hamiltonian Model and Electronic Correlations	p. 100
Excition-Vibrational Dynamics and Relaxation	p. 102
Real-Space Analysis	p. 104
Simulation Details	p. 105
Results and Discussion	p. 110
Heat of Formation and Energy Gaps	p. 110
Cross-and Parallel-Polarized Excitons from the Lowest Band	p. 115
Bright Excitons at Ground and Excited Geometries	p. 125
Photoexcited Vibronic Dynamics: Peierls Distortions	p. 131
Electron-Phonon Coupling: Huang-Rhys Factor, Stokes Shift, and Vibrational Relaxation Energies	p. 134
Conclusions	p. 139
Carbon Nanotube Technological Implementations	p. 141
Color Index	p. 147
Bibliography	p. 161
Index	p. 185
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Excitonic and Vibrational Dynamics in Nanotechnology

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