Abstract
This thesis is composed of three parts. In the first part, a numerical method
for solving the Schrödinger equation of gradient core-shell quantum
dots (GCSQD) is presented. The numerical method is used for two purposes:
(1) to study the effect of the thickness of the interface region on
the band gap energy. This study shows that the band gap energy increases
significantly with the interface thickness. (2) to simulate the charge carrier
tunneling through CdxSeyZn1−xS1−y GCSQD. This study shows that the
differences between the hole and electron injection rates are consistent
with a model where the hole effective mass decreases radially outward. In
the second part, a solution for the femtosecond-resolved two-dimensional
electronic spectroscopy (2DES) signal of a Fano model is presented. The
results reveal that the 2DES signal maintains the asymmetry characteristic
of Fano profiles. This is a useful tool for the characterization of the dissipative
dynamics of molecules and nanoscale systems. In the third part, a
proof of concept is presented of how methods for non-normal matrices
may be applied to Master equations in physics and chemistry. Several
concepts from the realm of applied mathematics and numerical analysis
are presented and applied to the damped quantum harmonic oscillator.
for solving the Schrödinger equation of gradient core-shell quantum
dots (GCSQD) is presented. The numerical method is used for two purposes:
(1) to study the effect of the thickness of the interface region on
the band gap energy. This study shows that the band gap energy increases
significantly with the interface thickness. (2) to simulate the charge carrier
tunneling through CdxSeyZn1−xS1−y GCSQD. This study shows that the
differences between the hole and electron injection rates are consistent
with a model where the hole effective mass decreases radially outward. In
the second part, a solution for the femtosecond-resolved two-dimensional
electronic spectroscopy (2DES) signal of a Fano model is presented. The
results reveal that the 2DES signal maintains the asymmetry characteristic
of Fano profiles. This is a useful tool for the characterization of the dissipative
dynamics of molecules and nanoscale systems. In the third part, a
proof of concept is presented of how methods for non-normal matrices
may be applied to Master equations in physics and chemistry. Several
concepts from the realm of applied mathematics and numerical analysis
are presented and applied to the damped quantum harmonic oscillator.
| Originalsprog | Engelsk |
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| Forlag | Department of Chemistry, Faculty of Science, University of Copenhagen |
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| Status | Udgivet - 2018 |