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

Ming Dong | Zendy; Jinfeng Zhang | Zendy; Jiaguo Yu | Zendy

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

Author(s) -

Ming Dong,

Jinfeng Zhang,

Jiaguo Yu

Publication year - 2015

Publication title -

apl materials

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.571

H-Index - 60

ISSN - 2166-532X

DOI - 10.1063/1.4922860

Subject(s) - wurtzite crystal structure , materials science , zinc , density functional theory , zinc sulfide , band gap , semiconductor , wide bandgap semiconductor , condensed matter physics , polarization (electrochemistry) , crystal structure , electronic band structure , effective mass (spring–mass system) , crystallography , optoelectronics , computational chemistry , chemistry , metallurgy , physics , quantum mechanics

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 ZnS4 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

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