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Issue 9, 2009
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Computational challenges for nanostructure solar cells

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This review discusses the current status of large scale computational capability and future challenges for nanostructure solar cell simulations. The focus is on atomistic ab initio simulations for inorganic nanocrystal systems. A discussion of current capability in simulating the critical steps in a solar cell operation: photon absorption, exciton generation, exciton dissociation, carrier transport, and charge transfer crossing a nano contact is presented. A few novel computational methods that scale linearly to the size of the system, while retaining the ab initio quality of the simulation are introduced. Also discussed are the most challenging aspects of the simulations: surface passivation and nanocontact atomic structures.

Graphical abstract: Computational challenges for nanostructure solar cells

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Article information

09 Mar 2009
17 Jun 2009
First published
03 Jul 2009

Energy Environ. Sci., 2009,2, 944-955
Article type

Computational challenges for nanostructure solar cells

L. Wang, Energy Environ. Sci., 2009, 2, 944
DOI: 10.1039/B904805G

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