Electronic band alignment at CuGaS2 chalcopyrite interfaces

Palacios Clemente, Pablo and Wahnón Benarroch, Perla and Castellanos Aguila, J.e. and Conesa, J.c. and Arriaga, J. (2016). Electronic band alignment at CuGaS2 chalcopyrite interfaces. "Computational Materials Science", v. 121 ; pp. 79-85. ISSN 0927-0256. https://doi.org/10.1016/j.commatsci.2016.04.032.


Title: Electronic band alignment at CuGaS2 chalcopyrite interfaces
  • Palacios Clemente, Pablo
  • Wahnón Benarroch, Perla
  • Castellanos Aguila, J.e.
  • Conesa, J.c.
  • Arriaga, J.
Item Type: Article
Título de Revista/Publicación: Computational Materials Science
Date: 2016
ISSN: 0927-0256
Volume: 121
Freetext Keywords: Heterointerfaces; Solar cells; Density functional theory calculations
Faculty: E.T.S. de Ingeniería Aeronáutica y del Espacio (UPM)
Department: Física Aplicada a las Ingenierías Aeronáutica y Naval
Creative Commons Licenses: Recognition - No derivative works - Non commercial

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Cu-chalcopyrite semiconductors are commonly used as light absorbing materials on solar cell devices. The study of the heterointerfaces between the absorbent and the contact materials is crucial to understand their operation. In this study, band alignments of the heterojunctions between CuGaS2 chalcopyrite and different semiconductors have been theoretically obtained using density functional theory and more advanced techniques. Band alignments have been determined using the average electrostatic potential as reference level. We have found that the strain in the heterointerfaces plays an important role in the electronic properties of the semiconductors employed here. In this work CuAlSe2/CuGaS2 and CuGaS2/ZnSe heterointerfaces show band alignments where holes and electrons are selectively transferred through the respective heterojunctions to the external contacts. This condition is necessary for their application on photovoltaic devices.

Funding Projects

FP7269279NANOCISUniversitat Politecnica de ValenciaDevelopment of a new generation of CIGS-based solar cells
Madrid Regional GovernmentS2013/MAE-2780UnspecifiedJose M. RipaldaMadrid-PV-CM. Materiales, dispositivos y tecnología para el desarrollo de la industria fotovoltaica 2014-2018
Government of SpainENE2013-46624-C4-2-RUnspecifiedUniversidad Politécnica de MadridMejora de la conversión de energía solar mediante procesos de excitación electrónica en dos etapas: cálculos cuánticos.

More information

Item ID: 45654
DC Identifier: https://oa.upm.es/45654/
OAI Identifier: oai:oa.upm.es:45654
DOI: 10.1016/j.commatsci.2016.04.032
Official URL: http://www.sciencedirect.com/science/article/pii/S0927025616301914
Deposited by: Memoria Investigacion
Deposited on: 28 Apr 2017 11:52
Last Modified: 18 Mar 2020 09:04
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