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Theoretical studies of excited state dynamics in semiconductor materials

URL to cite or link to: http://hdl.handle.net/1802/30835

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Thesis (Ph. D.)--University of Rochester. Dept. of Chemical Engineering, 2016.
The motivation of this research work is to investigate excited state dynamics of semiconductor systems using quantum computational techniques. The detailed ultrafast photoinduced processes, such as charge recombination, charge relaxation, energy/charge transfer, etc., sometimes cannot be fully addressed by spectroscopy experiments. The nonadiabatic molecular dynamics (NAMD), on the other hand, provides critical insights into the complex processes. In this thesis, we apply the NAMD simulation method to various semiconductor systems, ranging from bulk crystals, nanoparticles to clusters, to study the electronic and optical properties of semiconductors. The first chapter outlines important concepts in excited states dynamics and semiconductor disciplinary. The second chapter explains the theoretical methodology related to the research work, including approximations, computational methods and simulation details, etc. Starting from chapter three to chapter six, we present a comprehensive study focusing on silicon clusters, cadmium selenide quantum dots, cycloparaphenylenes and perovskites. Potential applications include solar harvesting, photoluminescence, energy transfer, etc.
Contributor(s):
Jin Liu (1986 - ) - Author

Oleg V. Prezhdo - Thesis Advisor

Shaw H. Chen - Thesis Advisor

Primary Item Type:
Thesis
Identifiers:
Local Call No. AS38.695
Language:
English
Subject Keywords:
Excited states dynamics; Electron-hole recombination; Materials simulation; Mixed quantum-classical simulation; Non-adiabatic molecular dynamics; Physical chemistry; Semiconductors
Sponsor - Description:
Department of Energy (DOE) - Grant DE-SC0014429; grant DE-SC0006527; grant DE-AC5206NA25396; grant DE-SC0014429
Los Alamos National Laboratory - Computational resources provided by the Center for Integrated Nanotechnologies
University of Southern California - Computational resources provided by the Center for High Performance Computing
Center for Integrated Research Computing (CIRC), University of Rochester - Computational resources
First presented to the public:
5/20/2016
Originally created:
2016
Original Publication Date:
2016
Previously Published By:
University of Rochester
Place Of Publication:
Rochester, N.Y.
Citation:
Extents:
Illustrations - illustrations (chiefly color)
Number of Pages - xix, 134 pages
License Grantor / Date Granted:
John Dickson / 2016-05-20 11:29:58.465 ( View License )
Date Deposited
2016-05-20 11:29:58.465
Date Last Updated
2016-05-20 11:37:39.157
Submitter:
John Dickson

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