First Principles Calculations of Electronic and Optical Properties of Al1-xLaxN

Chang Peng Chen; Mei Lan Qi

doi:10.4028/www.scientific.net/AMR.393-395.110

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First Principles Calculations of Electronic and Optical Properties of Al_1-xLa_xN

Abstract:

Based on the density functional method, the electronic structures and the optical properties for Al1-xLaxN(x=0, 0.0625, 0.125, 0.1875) are comparatively investigated in detail. The calculation results indicate that La substitution of the Al sites induces effective reduction of the band gap of AlN, and the band gap being continuously reduced when increasing La doping level. With the increase of La concentration, both the imaginary part of dielectric function and the absorption spectrum show red-shift corresponding to the change of band gaps. Moreover, additional absorption peaks are observed above the absorption edge in the high-energy range which widens the absorption region.