Electronic Structure and Optical Properties of Alloy

Table 2

Band gap of pure GaAs and GaAs_1−𝑥Bi_𝑥 alloy (eV).

Concentration	Pure	6.25%	12.5%	25%	50%	75%	100%
GGA	0.673	0.396	0.332	0.108	0.018	0.030	0.040
HSE	1.293	1.087	0.684	0.541	0.482	0.298	0.152
Reference [9]	—	—	0.041	—	—	—	—
Experimental data [17]	1.450	—	0.797	—	—	—	—