Research Article
Revisiting the Zinc-Blende/Wurtzite Heterocrystalline Structure in CdS
Table 1
Calculated and experimental structural parameters (
a,
c, and
u) and band gap (
) of zinc-blende (ZB) and wurtzite (WZ) CdS.
| Properties | LDA | GGA-PBE | HSE06 | Experimenta |
| /Å | 5.770 | 5.944 | | 5.818 | /Å | 4.087 | 4.210 | | 4.136 | /Å | 6.668 | 6.856 | | 6.714 | | 1.632 | 1.628 | | 1.623 | | 0.3758 | 0.3762 | | 0.3730b | (ZB)/eV | 0.96 | 1.04 | 2.29 | 2.37c | (WZ)/eV | 1.03 | 1.10 | 2.36 | 2.48d |
|
|
[22], b[34], c[35], and d[36].
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