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First-principles Analysis of Photo-current in Graphene PN Junctions
First-principles Analysis Photo-current Graphene PN Junctions
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2012/2/29
We report a first principles investigation of photocurrent generation by graphene PN junctions. The junctions are formed by either chemically doping with nitrogen and boron atoms, or by controlling ga...
First-principles GW calculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications
First-principles GW calculations for fullerenes fullerenes porphyrins phtalocyanine
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2010/11/23
We evaluate the performances of ab initio GW calculations for the ionization energies and HOMOLUMOgaps of thirteen gas phase molecules of interest for organic electronic and photovoltaic applications,...
First Principles Calculation of Field Emission from Carbon Nanotubes With Nitrogen and Boron Doping
First Principles Calculation Field Emission Carbon Nanotubes Nitrogen Boron Doping
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2010/11/24
We investigate the eld emission properties of nitrogenated and boronated carbon nanotubes using time-dependent density functional theory, were the wave function propagation is performed using the Cra...
Novel time-saving first-principles calculation method for electron-transport properties
first-principles calculation method electron-transport properties
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2010/10/27
We present a time-saving simulator within the framework of the density functional theory to
calculate the transport properties of electrons through nanostructures suspended between semiinfinite elect...