Title of article :
CdSe/CdTe interface band gaps and band offsets calculated using spin–orbit and self-energy corrections
Author/Authors :
Ribeiro Jr.، نويسنده , , M. and Ferreira، نويسنده , , L.G. and Fonseca، نويسنده , , L.R.C. and Ramprasad، نويسنده , , R.، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2012
Pages :
5
From page :
1460
To page :
1464
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.
Keywords :
Photovoltaic materials , excited states , Band gap , band offset , Density functional theory
Journal title :
MATERIALS SCIENCE & ENGINEERING: B
Serial Year :
2012
Journal title :
MATERIALS SCIENCE & ENGINEERING: B
Record number :
2150587
Link To Document :
بازگشت