期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 11, 期 44, 页码 10359-10367出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/b912935a
关键词
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资金
- Ministerio de Ciencia e Innovacion of Spain [ENE2004-01657/ALT, MAT2007-62982, HOPE CSD2007-00007]
- Junta de Andalucia [P06-FQM-01869, P07-FQM-02595, P07-FQM-02600]
The random walk numerical simulation (RWNS) method is used to compute diffusion coefficients for hopping transport in a fully disordered medium at finite carrier concentrations. We use Miller-Abrahams jumping rates and an exponential distribution of energies to compute the hopping times in the random walk simulation. The computed diffusion coefficient shows an exponential dependence with respect to Fermi-level and Arrhenius behavior with respect to temperature. This result indicates that there is a well-defined transport level implicit to the system dynamics. To establish the origin of this transport level we construct histograms to monitor the energies of the most visited sites. In addition, we construct corrected histograms where backward moves are removed. Since these moves do not contribute to transport, these histograms provide a better estimation of the effective transport level energy. The analysis of this concept in connection with the Fermi-level dependence of the diffusion coefficient and the regime of interest for the functioning of dye-sensitised solar cells is thoroughly discussed.
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