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Wahnón Benarroch, Perla and Palacios Clemente, Pablo (2011). Theoretical study of band alignment in nano-porous ZnO interacting with substituted Phthalocyanines. In: "ImagineNano 2011", 11/04/2011 - 15/04/2011, Bilbao, España.
Title: | Theoretical study of band alignment in nano-porous ZnO interacting with substituted Phthalocyanines |
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Author/s: |
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Item Type: | Presentation at Congress or Conference (Article) |
Event Title: | ImagineNano 2011 |
Event Dates: | 11/04/2011 - 15/04/2011 |
Event Location: | Bilbao, España |
Title of Book: | Proceedings of the ImagineNano 2011 |
Date: | 2011 |
Subjects: | |
Faculty: | E.T.S.I. Telecomunicación (UPM) |
Department: | Tecnologías Especiales Aplicadas a la Aeronáutica [hasta 2014] |
Creative Commons Licenses: | Recognition - No derivative works - Non commercial |
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The aim of this work is the theoretical study of the band alignment between the two components of a hybrid organic-inorganic solar-cell. The working organic molecules are metal tetra-sulphonated phthalocyanines (M-Pc) and the inorganic material is nano-porous ZnO growth in the 001 direction. The theoretical calculations are being made using the density functional theory (DFT) using a GGA functional with the SIESTA code, which projects electron wave functions and density onto a real space grid and uses as basis set a linear combination of numerical, finite-range localized atomic orbitals. We also used the DFT+U method included in the code that allows a semi-empirical inclusion of electronic correlations in the description of electronic spectra for systems such as zinc oxide.
Item ID: | 12417 |
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DC Identifier: | http://oa.upm.es/12417/ |
OAI Identifier: | oai:oa.upm.es:12417 |
Official URL: | http://www.imaginenano.com/2011/GENERAL/index.php |
Deposited by: | Memoria Investigacion |
Deposited on: | 16 Aug 2012 12:29 |
Last Modified: | 21 Apr 2016 11:39 |