Revisiting the Zinc-Blende/Wurtzite Heterocrystalline Structure in CdS

Table 2

Band offset (VBO and CBO) at CdS ZB/WZ heterocrystalline interface (values in parentheses without considering the interface dipole) and band gap (𝐸_𝑔) with different zinc-blende (ZB) and wurtzite (WZ) atomic layers.

Properties	Murayama^a	Wei^b	ZB/WZ layers	LDA	GGA-PBE interface		HSE06
					I	II
VBO/meV	(19)	46 (−1)	6/6	−23 (−31)	−38 (−18)	−17 (−18)	−36 (−18)
			12/12		−43 (−18)	−20 (−18)
			24/12		−40 (−18)	−17 (−18)
CBO/meV	(73)	115 (68)	6/6	44 (36)	25 (45)	46 (45)	35 (53)
			12/12		20 (45)	43 (45)
			24/12		23 (45)	46 (45)
𝐸𝑔/eV			6/6	0.964	1.025		2.268
			12/12		0.875
			24/12		0.727

a[9]; ^b[22].