First-principles calculation of the AlAs/GaAs interface band structure using a self-energy–corrected local density approximation
Wernher von Braun Center for Advanced Research - Av. Alice de Castro P. N. Mattosinho 301, CEP 13098-392 Campinas, SP, Brazil
2 Institute of Physics, University of São Paulo - CP 66318, 05315-970 São Paulo, SP, Brazil
Accepted: 10 March 2011
We apply a self-energy–corrected local density approximation (LDA) to obtain corrected bulk band gaps and to study the band offsets of AlAs grown on GaAs (AlAs/GaAs). We also investigate the AlxGa1−xAs/GaAs alloy interface, commonly employed in band gap engineering. The calculations are fully ab initio, with no adjustable parameters or experimental input, and at a computational cost comparable to traditional LDA. Our results are in good agreement with experimental values and other theoretical studies.
PACS: 71.15.Mb – Density functional theory, local density approximation, gradient and other corrections / 71.15.Qe – Excited states: methodology / 73.61.Ey – III-V semiconductors
© EPLA, 2011