Theoretical band alignment in an intermediate band chalcopyritebased based material

Castellanos Águila, J.E. and Palacios, P. and Conesa, J.C. and Arriaga, J. and Wahnón, P. (2017). Theoretical band alignment in an intermediate band chalcopyritebased based material. "Applied Surface Science", v. 424 ; pp. 132-136. ISSN 0169-4332. https://doi.org/10.1016/j.apsusc.2016.12.237.

Description

Title: Theoretical band alignment in an intermediate band chalcopyritebased based material
Author/s:
  • Castellanos Águila, J.E.
  • Palacios, P.
  • Conesa, J.C.
  • Arriaga, J.
  • Wahnón, P.
Item Type: Article
Título de Revista/Publicación: Applied Surface Science
Date: December 2017
Volume: 424
Subjects:
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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Abstract

Band alignment is key to enhance the performance of heterojunction for chalcopyrite thin film solar cells. In this paper we report ab initio calculations of the electronic structures of CuGaS2:Cr with various Cr compositions, CuAlSe2 and ZnSe and the band alignment between their interfaces. We use density functional theory and the more accurate self-consistent GW scheme to obtain improved bulk band-gaps and band offsets. Band alignments of the interfacial region for CuGaS2:Cr/CuAlSe2 and CuGaS2:Cr/ZnSe systems were aligned with respect of an average electrostatic potential. Our results are in good agreement with experimental values for the bulk band-gaps. These theoretical band alignments show a characteristic staggered band alignment for the design of heterojunction devices in photovoltaic applications.

Funding Projects

TypeCodeAcronymLeaderTitle
FP526735NANOGLOWAUnspecifiedNanoMembranes against Global Warming

More information

Item ID: 50180
DC Identifier: http://oa.upm.es/50180/
OAI Identifier: oai:oa.upm.es:50180
DOI: 10.1016/j.apsusc.2016.12.237
Official URL: https://www.sciencedirect.com/science/article/pii/S0169433216329828
Deposited by: Memoria Investigacion
Deposited on: 10 Jan 2019 13:12
Last Modified: 25 Mar 2019 14:29
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