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Article: Quantum-Mechanical Prediction of Nanoscale Photovoltaics

TitleQuantum-Mechanical Prediction of Nanoscale Photovoltaics
Authors
Issue Date2014
Publishere American Chemical Society.
Citation
The Journal of Physical Chemistry Letters, 2014, v. 5, p. 1272-1277 How to Cite?
AbstractPrevious simulations of photovoltaic devices are based on classical models, which neglect the atomistic details and quantum-mechanical effects besides the dependence on many empirical parameters. Here, within the nonequilibrium Green’s function formalism, we present a quantum-mechanical study of the performance of inorganic nanowire-based photovoltaic devices. On the basis of density-functional tight-binding theory, the method allows simulation of current−voltage characteristics and optical properties of photovoltaic devices without relying on empirical parameters. Numerical studies of silicon nanowire-based devices of realistic sizes with 10000 atoms are performed, and the results indicate that atomistic details and nonequilibrium conditions have a clear impact on the photoresponse of the devices.
Persistent Identifierhttp://hdl.handle.net/10722/202585
ISI Accession Number ID

 

DC FieldValueLanguage
dc.contributor.authorZHANG, Yen_US
dc.contributor.authorMeng, LYen_US
dc.contributor.authorYam, CYen_US
dc.contributor.authorChen, Gen_US
dc.date.accessioned2014-09-19T08:41:45Z-
dc.date.available2014-09-19T08:41:45Z-
dc.date.issued2014en_US
dc.identifier.citationThe Journal of Physical Chemistry Letters, 2014, v. 5, p. 1272-1277en_US
dc.identifier.urihttp://hdl.handle.net/10722/202585-
dc.description.abstractPrevious simulations of photovoltaic devices are based on classical models, which neglect the atomistic details and quantum-mechanical effects besides the dependence on many empirical parameters. Here, within the nonequilibrium Green’s function formalism, we present a quantum-mechanical study of the performance of inorganic nanowire-based photovoltaic devices. On the basis of density-functional tight-binding theory, the method allows simulation of current−voltage characteristics and optical properties of photovoltaic devices without relying on empirical parameters. Numerical studies of silicon nanowire-based devices of realistic sizes with 10000 atoms are performed, and the results indicate that atomistic details and nonequilibrium conditions have a clear impact on the photoresponse of the devices.en_US
dc.languageengen_US
dc.publishere American Chemical Society.en_US
dc.relation.ispartofThe Journal of Physical Chemistry Lettersen_US
dc.titleQuantum-Mechanical Prediction of Nanoscale Photovoltaicsen_US
dc.typeArticleen_US
dc.identifier.emailChen, G: ghc@yangtze.hku.hken_US
dc.identifier.authorityChen, G=rp00671en_US
dc.identifier.doi10.1021/jz5003154en_US
dc.identifier.hkuros237576en_US
dc.identifier.volume5en_US
dc.identifier.spage1272en_US
dc.identifier.epage1277en_US
dc.identifier.isiWOS:000333947700037-

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