CdSe/CdTe interface band gaps and band offsets calculated using spin-orbit and self-energy corrections

Autor(es)

Ribeiro, Jr., M. ^[1] ; Ferreira, L. G. ^[2] ; Fonseca, L. R. C. ^[3] ; Ramprasad, R. ^[4]

Afiliação do(s) autor(es)

^[1] Ctr Pesquisas Avancadas Wernher von Braun, BR-13098392 Campinas, SP - Brazil

^[2] Univ Sao Paulo, Inst Fis, Dept Fis Mat & Mecan, BR-05315970 Sao Paulo - Brazil

^[3] Univ Estadual Campinas, Ctr Semicond Components, BR-13083870 Campinas, SP - Brazil

^[4] Univ Connecticut, Inst Mat Sci, Dept Chem Mat & Biomol Engn, Storrs, CT 06269 - USA

• Tipo de documento: Artigo Científico
• Fonte: MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS; v. 177, n. 16, p. 1460-1464, SEP 20 2012.
• Citações Web of Science: 13

Resumo

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. (AU)

• Processo FAPESP: 06/05858-0 - Estudo teórico de ligas semicondutoras com aplicações em spintrônica e optoeletrônica
• Beneficiário: Lara Kühl Teles
• Modalidade de apoio: Auxílio à Pesquisa - Jovens Pesquisadores