Repositorio de producción científica de la Universidad de Sevilla

Electronic transport in disordered n-alkanes: From fluid methane to amorphous polyethylene

Opened Access Electronic transport in disordered n-alkanes: From fluid methane to amorphous polyethylene

Citas

buscar en

Estadísticas
Icon
Exportar a
Autor: Cubero, David
Quirke, Nick
Coker, David F.
Departamento: Universidad de Sevilla. Departamento de Física Aplicada I
Fecha: 2003
Publicado en: The Journal of Chemical Physics, 119(5), 2669-2679
Tipo de documento: Artículo
Resumen: We use a fast Fourier transform block Lanczos diagonalization algorithm to study the electronic states of excess electrons in fluid alkanes (methane, ethane, and propane) and in a molecular model of amorphous polyethylene (PE) relevant to studies of space charge in insulating polymers. We obtain a new pseudopotential for electron–PE interactions by fitting to the electronic properties of fluid alkanes and use this to obtain new results for electron transport in amorphous PE. From our simulations, while the electronic states in fluid methane are extended throughout the whole sample, in amorphous PE there is a transition between localized and delocalized states slightly above the vacuum level (∼+0.06 eV). The localized states in our amorphous PE model extend to −0.33 eV below this level. Using the Kubo–Greenwood equation we compute the zero-field electron mobility in pure amorphous PE to be μ≈2×10−3 cm2/V s. Our results highlight the importance of electron transport through extended sta...
[Ver más]
Tamaño: 589.6Kb
Formato: PDF

URI: http://hdl.handle.net/11441/25130

DOI: 10.1063/1.1587130

Ver versión del editor
Ver versión del editor
Ver versión del editor

Mostrar el registro completo del ítem


Esta obra está bajo una Licencia Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 Internacional

Este registro aparece en las siguientes colecciones