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

• 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.

Ämnesord

TEKNIK OCH TEKNOLOGIER  -- Elektroteknik och elektronik (hsv//swe)

ENGINEERING AND TECHNOLOGY  -- Electrical Engineering, Electronic Engineering, Information Engineering (hsv//eng)

Nyckelord

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

Publikations- och innehållstyp

ref (ämneskategori)

art (ämneskategori)