Electronic Properties of Rare-Earth Doped α-GaN

[摘要] We carry out DFT calculation to study electronic properties of rare-earth (RE) doped α-GaN. GGA approximation and ultrasoft pseudopotential used in this calculation. The bond length and tetrahedral angle of pristine α-GaN are slightly changed. The direct band gap of α-GaN was detected at 2.56 eV, this is 1 eV lower from experiment. Electronic structure measurement is also performed for RE doped GaN (RE = Pr, Eu, Er, Gd and Tm), which the configuration is Ga(1-x)NREx(x=0.125). The bond length of Ga-RE is vary from 2.12-2.23 Å. The impurity energy is found relative between conduction bands and valence bands of host materials.

[发布机构] Informatics Department, Del Institute of Technology, Jl. Sisingamangaraja, Sitoluama Laguboti Toba Samosir Sumatera Utara; 22381, Indonesia^1;Physics of Earth and Complex Systems, Bandung Institute of Technology, Jl Ganesha 10, Bandung; 40132, Indonesia^2

[效力级别] 物理学

[关键词] DFT calculation;Direct band gap;Host materials;Rare earth doped;Structure measurement;Ultrasoft pseudopotentials