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First-principles calculation of the band gap of AlxGa1¡-xN and InxGa1¡-xN

Author(s): Roberto N ez Gonz lez | Armando Reyes Serrato | Alvaro Posada Amarillas | Donald H. Galv n

Journal: Revista Mexicana de Física
ISSN 0035-001X

Volume: 54;
Issue: 2;
Start page: 111;
Date: 2008;
Original page

Ab-initio calculations of the band gap variation of AlxGa1¡xN and InxGa1¡xN ternary compounds were carried out using the Full-Potential Linearized Augmented Plane Waves (FLAPW) method, within the Density Functional Theory (DFT). These nitrides were modeled in their wurtzite structure using the supercell method, for concentrations x = 0, 0.25, 0.50, 0.75 and 1.0. To optimize the cell parameters of the binary compounds we used the PBE96 (Perdew et al., Phys. Rev. Lett. 77 (1996) 3865) exchange correlation functional. For the band structure calculations, we used both PBE96 and EV93 (Engel et al., Phys. Rev. B 47 (1993) 13164) exchange correlation functionals. We considered experimental and calculated (with PBE96) lattice parameters to work out the electronic properties. We found that the fundamental gap is direct in all compounds. The calculation with EV93 functional gives a better band gap estimation for binary nitrides. The bowing parameter was also estimated obtaining the values b = 0.74 eV for AlxGa1¡xN and b = 2.12 eV for InxGa1¡xN.
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Tango Jona
Tangokurs Rapperswil-Jona