Original title: Transport náboje v molekulárních systémech a vliv příměsí
Translated title: Charge carrier transport in molecular systems and influence of additives
Authors: Nožár, Juraj ; Nešpůrek, Stanislav (advisor) ; Skála, Lubomír (referee) ; Böhm, Stanislav (referee)
Document type: Doctoral theses
Year: 2011
Language: eng
Abstract: [eng] [cze]
This thesis concerns with 4 basic aspects of the charge carrier transport: (1) depth of the potential well formed around the charge carrier when localized on a polymer chain; i.e. so called polaron binding energy. (2) Extent of the charge carrier delocalization over the polymer chain and influence of steric effects on this value. (3) Intrachain mobility of the charge carrier. (4) Effect of charge carrier transfer on the chain stability. Polysilanes, which are well known for their semi-conducting properties, were chosen as model material for investigation. Outlined properties were studied by means of quantum chemistry and molecular dynamics, which allowed us to investigate the process of the charge carrier transfer in great detail. Theoretical results were then compared to the experiments with very good agreement. Táto práca sa zaoberá štyrmi základnými aspektami prenosu nosica náboja: (1) hlbka potenciálovej jamy vytvorenej okolo nosica náboja, ktorý je lokalizovaný na polymérnom retazci (tzv. polarónová väzbová energia). (2) Rozsah delokalizácie nosica náboja a vplyv stérických efektov. (3) Pohyblivost nosica náboja na retazci. (4) Vplyv prenosu nosica náboja na stabilitu polymérneho retazca. Ako modelový materiál boli použité polysilánové retazce. Všetky vlastnosti boli študované prostredníctvom teoretických metód kvantovej ché-mie a molekulárnej dynamiky, ktoré umožnili sledovat mechanizmus prenosu na úrovni redistribúcie spinovej a elektrónovej hustoty, zmeny vibracných módov a dynamiky geometrie retazcov. Porovnanie teoretických a experimentálnych výsledkov ukázalo velmi dobrú zhodu vo všetkých oblastiach.
Keywords: intrachain mobility; molecular dynamics; Polaron; polaron binding energy; polysilylenes; quantum chemistry; kvantová chémia; molekulárna dynamika; pohyblivost na retazci; Polarón; polarónová väzbová energia; polysilány

Institution: Charles University Faculties (theses) (web)
Document availability information: Available in the Charles University Digital Repository.
Original record: http://hdl.handle.net/20.500.11956/34971

Permalink: http://www.nusl.cz/ntk/nusl-299439


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Universities and colleges > Public universities > Charles University > Charles University Faculties (theses)
Academic theses (ETDs) > Doctoral theses