| People | Locations | Statistics |
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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Brandbyge, Mads
Technical University of Denmark
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (17/17 displayed)
- 2024Electron-vacancy scattering in SrNbO3 and SrTiO3
- 2024Electron-vacancy scattering in SrNbO 3 and SrTiO 3 :A density functional theory study with nonequilibrium Green's functions
- 2024Electromigration Forces on Atoms on Graphene Nanoribbons: The Role of Adsorbate-Surface Bonding
- 2023Manipulation of magnetization and spin transport in hydrogenated graphene with THz pulses
- 2023Octahedral distortions in SrNbO3citations
- 2022Unveiling the Multiradical Character of the Biphenylene Network and Its Anisotropic Charge Transportcitations
- 2022Unveiling the multiradical character of the biphenylene network and its anisotropic charge transportcitations
- 2021Surface states and related quantum interference in ab initio electron transportcitations
- 2020QuantumATK: an integrated platform of electronic and atomic-scale modelling tools
- 2020QuantumATK: An integrated platform of electronic and atomic-scale modelling toolscitations
- 2017Grain boundary-induced variability of charge transport in hydrogenated polycrystalline graphenecitations
- 2016Semiconductor band alignment from first principles: a new nonequilibrium Green's function method applied to the CZTSe/CdS interface for photovoltaicscitations
- 2016General atomistic approach for modeling metal-semiconductor interfaces using density functional theory and nonequilibrium Green's functioncitations
- 2010Scattering cross section of metal catalyst atoms in silicon nanowirescitations
- 2009Electronic properties of graphene antidot latticescitations
- 2008Ab initio study of spin-dependent transport in carbon nanotubes with iron and vanadium adatomscitations
- 2007Inelastic transport theory from first principles: Methodology and application to nanoscale devicescitations
Places of action
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document
Semiconductor band alignment from first principles: a new nonequilibrium Green's function method applied to the CZTSe/CdS interface for photovoltaics
Abstract
In this paper we present a method to obtain the band offset of semiconductor heterointerfaces from Density Functional Theory together with the nonequilibrium Green's function method. Band alignment and detailed properties of the interface between Cu<sub>2</sub>ZnSnSe<sub>4</sub> and CdS are extracted directly from first principles simulations. The interface is important for photovoltaics applications where in particular the band offsets are important for efficiency. The band bending pose a problem for accurate atomistic simulations of band offsets due to its long range. Here we investigate two different methods for dealing with band bending directly. One involves doping the materials to induce a shorter screening length. The other method is to apply a voltage bias across the interface to correct for the band bending. The calculated band offsets agree well with previous experimental and theoretical studies and, interestingly, the offset is seen to depend on whether or not the interface is under flat-band conditions.