Revisiting the Zinc-Blende/Wurtzite Heterocrystalline Structure in CdS

Table 1

Calculated and experimental structural parameters (a, c, and u) and band gap (𝐸_𝑔) of zinc-blende (ZB) and wurtzite (WZ) CdS.

Properties	LDA	GGA-PBE	HSE06	Experiment^a
𝑎ZB/Å	5.770	5.944		5.818
𝑎WZ/Å	4.087	4.210		4.136
𝑐WZ/Å	6.668	6.856		6.714
(𝑐/𝑎)WZ	1.632	1.628		1.623
𝑢WZ	0.3758	0.3762		0.3730^b
𝐸𝑔 (ZB)/eV	0.96	1.04	2.29	2.37^c
𝐸𝑔 (WZ)/eV	1.03	1.10	2.36	2.48^d

a[22], ^b[34], ^c[35], and ^d[36].