Computational Study of Electronic Structure Rare-Earth Doped Semiconductor III-V: GGA Approximation

Electronic structure of rare-earth doped semiconductor III-V have been investigated. Based on density functional theory GGA Approximation, the electronic structure of AlN and GaN are calculated in wurtzite structure. The direct band gap of pristine AlN and GaN has slightly changed from experimental results. Rare-earth atoms substitute group III elements and bonded with four N atoms. The bond length of RE-N have changed 14.5% from Al-N bond length. Impurity energy 4f of rare-earth has found between the conduction band and valence band. By this, the 4f energy can explain the luminescence process from rare-earth atoms to host materials. The band structure is expected to allow optical transition in IR-UV emission range. Rare-earth doped semiconductor III-V has high potential to be applied to lower energy of light emitting diodes and energy-saving devices.