Electronic, Structural, and Optical Properties of Zinc Blende and Wurtzite Cadmium Sulfide (CdS) Using Density Functional Theory

Table 2

Comparison of the calculated and experimental bandgap.

Methods		LDA	PBE	DFT + U	PBE0
Phase
zb	Present	0.86	1.15	2.45	2.48
	Theory		1.37 [33]			Exper. 2.37 [34]
			1.24 [35]			2.58 [36]
wz	Present	0.88	1.17	2.41	2.47
	Theory		1.20 [16]			Exper. 2.48 [37]
			1.15 [35]			2.55 [35]