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

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.
Authors:
;  [1] ;  [1] ;  [2]
  1. State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070 (China)
  2. (Saudi Arabia)
Publication Date:
OSTI Identifier:
22499262
Resource Type:
Journal Article
Resource Relation:
Journal Name: APL Materials; Journal Volume: 3; Journal Issue: 10; Other Information: (c) 2015 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL METHOD; DENSITY OF STATES; EFFECTIVE MASS; ELECTRIC FIELDS; ELECTRONS; OPTICAL PROPERTIES; PHOTOCATALYSIS; POLARIZATION; SEMICONDUCTOR MATERIALS; ZINC SULFIDES