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Revista mexicana de física
versión impresa ISSN 0035-001X
Rev. mex. fis. vol.54 supl.2 México nov. 2008
Firstprinciples calculation of the band gap of AlxGa1xN and InxGa1x N
Roberto NúñezGonzálezª, Armando ReyesSerratob, Alvaro PosadaAmarillasc and Donald H. Galvánd
ª Departamento de Matematicas, Universidad de Sonora, email: ronunez@gauss.mat.uson.mx
b Centro de Nanociencias y Nanotecnología, Universidad Nacional Autónoma de México, email: armando@cnyn.unam.mx
c Departamento de Investigación en Física, Universidad de Sonora, Apartado Postal 5088, 83190 Hermosillo, Sonora, México, email: posada@cajeme.cifus.uson.mx
d Centro de Nanociencias y Nanotecnología, Universidad Nacional Autónoma de México, email: donald@cnyn.unam.mx
Recibido el 23 de mayo de 2008
Aceptado el 15 de junio de 2008
Abstract
Abinitio calculations of the band gap variation of AlxGa1xN and InxGa1x N ternary compounds were carried out using the FullPotential 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) exchangecorrelation functional. For the band structure calculations, we used both PBE96 and EV93 (Engel et al., Phys. Rev. B 47 (1993) 13164) exchangecorrelation 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 AlxGa1xN and b = 2.12 eV for InxGa1x N.
Keywords: Abinitio calculations; band structure; bowing parameter; FLAPW; nitrides.
Resumen
En este trabajo se realizaron cálculos de primeros principios de la variación del ancho de banda prohibido en los compuestos ternarios AlxGa1xN e InxGa1x N, utilizando el Método Linealizado de Ondas Planas Aumentadas con Potencial Completo (FLAPW), dentro del marco de la Teoría del Funcional de la Densidad (DFT). Los nitruros fueron modelados en una estructura tipo wurzita utilizando el método de supercelda, y considerando las concentraciones x = 0, 0.25, 0.50, 0.75 y 1.0. Para la optimización de los parámetros de red se utilizó el potencial de correlaciónintercambio PBE96 (Perdew et al., Phys. Rev. Lett. 77 (1996) 3865). Para el cálculo de la estructura de bandas de energía se utilizaron los funcionales PBE96 y EV93 (Engel et al., Phys. Rev. B 47 (1993) 13164). Se consideraron parámetros de red experimentales y calculados (con PBE96) para los cálculos de las propiedades electrónicas. Nuestros cálculos indican que la banda prohibida fundamental es directa en estos compuestos. Los cálculos con el funcional EV93 dan como resultado una mejor estimación de los anchos de las bandas prohibidas de los compuestos binarios. Calculamos el parámetro de curvatura, obteniendo los valores b = 0.74 eV para AlxGa1xN y b = 2.12 eV para InxGa1x N.
Descriptores: Cálculos Abinitio; estructura de bandas; parámetro de curvatura; FLAPW; nitruros.
PACS: 31.15.A; 71.15.Mb; 71.15.Ap; 71.20.Nr
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Acknowledgements
This work was partially supported by project DGAPAIN115401 and PAPIIT IN107508. RNG is grateful to CONACYT for a PhD scholarship, to Dr. Peter Blaha for fruitful comments about EngelVosko approximation to exchangecorrelation functional and grateful to Dr. Mario Farías and Dr. Oscar Contreras for a careful reading of the manuscript and valuable recommendations.
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