Density‐functional based tight‐binding modelling of ZnO structures | Zendy

Fisker Christian | Zendy; Pedersen Thomas G. | Zendy

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Density‐functional based tight‐binding modelling of ZnO structures

Author(s) -

Fisker Christian,

Pedersen Thomas G.

Publication year - 2009

Publication title -

physica status solidi (b)

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.51

H-Index - 109

eISSN - 1521-3951

pISSN - 0370-1972

DOI - 10.1002/pssb.200844370

Subject(s) - tight binding , wurtzite crystal structure , density functional theory , nanowire , materials science , band gap , slab , charge density , electronic structure , condensed matter physics , electronic band , molecular physics , zinc , computational chemistry , chemistry , nanotechnology , physics , optoelectronics , quantum mechanics , geophysics , metallurgy

A self‐consistent charge density‐functional based tight‐binding (SCC‐DFTB) parametrisation for structural optimization and electronic properties of zinc oxide is presented. Repulsive potentials are obtained from the ZnO wurtzite geometry and a thin nanowire and applied to the bulk rock salt phase, a (0001) oriented slab and nanowires of different sizes. The parametrisation is shown to reproduce geometries in agreement with DFT calculations. A different set of parameters is generated for electronic calculations giving band structures with a bulk band gap of 3.3 eV and a strong split‐off of the d‐bands in agreement with experiments. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

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