Theoretical study of band alignment in nano-porous ZnO interacting with substituted Phthalocyanines

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.

Description

Title: Theoretical study of band alignment in nano-porous ZnO interacting with substituted Phthalocyanines
Author/s:
  • Wahnón Benarroch, Perla
  • Palacios Clemente, Pablo
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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Abstract

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.

More information

Item ID: 12417
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
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