Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/2517
Type: Artigo de periódico
Title: CdSe/CdTe interface band gaps and band offsets calculated using spin-orbit and self-energy corrections
Author: Ribeiro, M., Jr.
Ferreira, L. G.
Fonseca, L. R. C.
Ramprasad, R.
Abstract: We performed ab initio calculations of the electronic structures of bulk CdSe and CdTe, and their interface band alignments on the CdSe in-plane lattice parameters. For this, we employed the LDA-1/2 self-energy correction scheme [L.G. Ferreira, M. Marques, L.K. Teles, Phys. Rev. B 78 (2008) 125116] to obtain corrected band gaps and band offsets. Our calculations include the spin-orbit effects for the bulk cases, which have shown to be of importance for the equilibrium systems and are possibly degraded in these strained semiconductors. Therefore, the SO showed reduced importance for the band alignment of this particular system. Moreover, the electronic structure calculated along the transition region across the CdSe/CdTe interface shows an interesting non-monotonic variation of the band gap in the range 0.8-1.8 eV, which may enhance the absorption of light for corresponding frequencies at the interface between these two materials in photovoltaic applications. (C) 2012 Elsevier B.V. All rights reserved.
Subject: Band gap
Band offset
Density functional theory
Excited states
Photovoltaic materials
Editor: Elsevier
Rights: fechado
Identifier DOI: 10.1016/j.mseb.2011.12.044
Date Issue: 2012
Appears in Collections:CCS - Artigos e Outros Documentos

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