Electronic Properties of Rare-Earth Doped α-GaN

International Conference on Energy Sciences 2016

能源学;物理学

Widianto, Muhammad^1 ; Purqon, Acep^2

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

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

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/877/1/012027/pdf
DOI  :  10.1088/1742-6596/877/1/012027

来源: IOP

【 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.