Electronic and optical properties of wurztzie and zinc-blende TlN and AlN

QC 20100525 QC 20111011
We present calculations of the band structure, density of states and the real and imaginary parts of the dielectric functions in intrinsic TIN and AlN, both for wurtzite and the zinc-blende polytypes. They are based on the local density approximation (LDA) within the density functional theory (DFT), employing the first-principles, full-potential linearized augmented plane wave (FPLAPW) method. We correct the band gap of the AlN by using a quasi-particle method proposed by Bechstedt and Del Sole. The calculated energy gaps, lattice constants and dielectric constants for AlN are in good agreement with available experimental values while for TIN there is no experimental investigation.

TEKNIK OCH TEKNOLOGIER Elektroteknik och elektronik hsv//swe
ENGINEERING AND TECHNOLOGY Electrical Engineering, Electronic Engineering, Information Engineering hsv//eng
band structure
dielectric function
FPLAPW
local density approximation
optical properties
III-nitrides
fundamental energy-gap
molecular-beam epitaxy
band-gap
gallium nitride
dielectric function
wurtzite aln
zinc-blende
001 silicon
thin-films
ab-initio

Ingår i:Journal of Crystal Growth: Elsevier BV281:1, s. 151-1600022-02481873-5002

Av författaren/redakt...: da Silva, A. F.; Dantas, N. S.; de Almeida, J. S ...; Ahuja, R.; Persson, Clas

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