CdSe/CdTe interface band gaps and band offsets calculated using spin–orbit and self-energy corrections
ARTIGO
Inglês
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]...
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
COORDENAÇÃO DE APERFEIÇOAMENTO DE PESSOAL DE NÍVEL SUPERIOR - CAPES
CONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICO - CNPQ
FUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE SÃO PAULO - FAPESP
2006/05858-0
Fechado
CdSe/CdTe interface band gaps and band offsets calculated using spin–orbit and self-energy corrections
CdSe/CdTe interface band gaps and band offsets calculated using spin–orbit and self-energy corrections
Fontes
Materials science and engineering B: advanced functional solid-state materials Vol. 177, no. 16 (Sep., 2012), p. 1460-1464 |