Effect of effective mass and spontaneous polarization on photocatalytic activity of wurtzite and zinc-blende ZnS

Journal Article · Thu Oct 01 00:00:00 EDT 2015 · APL Materials

DOI:https://doi.org/10.1063/1.4922860· OSTI ID:22499262

Dong, Ming; Zhang, Jinfeng ^[1]; Yu, Jiaguo ^[1]

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1. State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070 (China)

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{sub 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.

• OSTI ID: 22499262
• Journal Information: APL Materials, Vol. 3, Issue 10; Other Information: (c) 2015 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 2166-532X
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
CRYSTAL STRUCTURE
DENSITY FUNCTIONAL METHOD
DENSITY OF STATES
EFFECTIVE MASS
ELECTRIC FIELDS
ELECTRONS
OPTICAL PROPERTIES
PHOTOCATALYSIS
POLARIZATION
SEMICONDUCTOR MATERIALS
ZINC SULFIDES