Electronic band alignment at CuGaS2 chalcopyrite interfaces

Palacios Clemente, Pablo ORCID: https://orcid.org/0000-0001-7867-8880, Wahnón Benarroch, Perla ORCID: https://orcid.org/0000-0002-5420-2906, Castellanos Aguila, J.e., 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
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

Universitat Politecnica de Valencia
Development of a new generation of CIGS-based solar cells
Madrid Regional Government
Jose M. Ripalda
Madrid-PV-CM. Materiales, dispositivos y tecnología para el desarrollo de la industria fotovoltaica 2014-2018
Government of Spain
Universidad Politécnica de Madrid
Mejora 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/S...
Deposited by: Memoria Investigacion
Deposited on: 28 Apr 2017 11:52
Last Modified: 30 Nov 2022 09:00
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