Publication Date:
2015-06-23
Description:
Semiconductor zinc sulphide (ZnS) has two common phases: hexagonal wurtzite and cubic zinc-blende structures. The crystal structures, energy band structures, density of states (DOS), bond populations, and optical properties of wurtzite and zinc-blende ZnS were investigated by the density functional theory of first-principles. The similar band gaps and DOS of wurtzite and zinc-blende ZnS were found and implied the similarities in crystal structures. However, the distortion of ZnS 4 tetrahedron in wurtzite ZnS resulted in the production of spontaneous polarization and internal electric field, which was beneficial for the transfer and separation of photogenerated electrons and holes.
Electronic ISSN:
2166-532X
Topics:
Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
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