1112.5372 (Daniel Mourad et al.)

Theory of band gap bowing of disordered substitutional II-VI and III-V
semiconductor alloys    [PDF]

Daniel Mourad, Gerd Czycholl

For a wide class of technologically relevant compound III-V and II-VI
semiconductor materials AC and BC mixed crystals (alloys) of the type
A(x)B(1-x)C can be realized. As the electronic properties like the bulk band
gap vary continuously with x, any band gap in between that of the pure AC and
BC systems can be obtained by choosing the appropriate concentration x, granted
that the respective ratio is miscible and thermodynamically stable. In most
cases the band gap does not vary linearly with x, but a pronounced bowing
behavior as a function of the concentration is observed. In this paper we show
that the electronic properties of such A(x)B(1-x)C semiconductors and, in
particular, the band gap bowing can well be described and understood starting
from empirical tight binding models for the pure AC and BC systems. The
electronic properties of the A(x)B(1-x)C system can be described by choosing
the tight-binding parameters of the AC or BC system with probabilities x and
1-x, respectively. We demonstrate this by exact diagonalization of finite but
large supercells and by means of calculations within the established coherent
potential approximation (CPA). We apply this treatment to the II-VI system
Cd(x)Zn(1-x)Se, to the III-V system In(x)Ga(1-x)As and to the III-nitride
system Ga(x)Al(1-x)N.

View original: http://arxiv.org/abs/1112.5372