Table 2 A comparison of the band gap (eV) for bulk GaAs, AlAs and (GaAs)m/(AlAs)m (m = 1 to 3) SLs obtained from DFT, DFT with scissor correction and hybrid DFT calculations.

From: Effects of stacking periodicity on the electronic and optical properties of GaAs/AlAs superlattice: a first-principles study

 

Band gap (eV)

DFT

DFT with scissor correction

Hybrid DFT

Exp.

GaAs

0.50

1.40

1.44

1.41a

AlAs

1.31

2.21

2.16

2.23a

(GaAs)1/(AlAs)1

1.14

2.04

2.06

2.07b

(GaAs)2/(AlAs)2

1.08

1.98

1.99

—

(GaAs)3/(AlAs)3

1.00

1.90

1.93

—

  1. aRef. 21.
  2. bRef. 8.
Back to article page