DENSITY FUNCTIONAL THEORY STUDY : ELECTRONIC STRUCTURE CALCULATIONS OF RARE EARTH ION IN GALLIUM NITRIDE
Gallium nitride (GaN) is a wide-band gap (Eg=3.4eV) semiconductor. Rare Earth (RE) in GaN have attracted interest due to their potential applications in optoelectronic devices. We carry out the electronic structure calculations for RE:GaN within based on density functional theory (DFT) in wurtzit...
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| Format: | Theses |
| Language: | Indonesia |
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| Online Access: | https://digilib.itb.ac.id/gdl/view/37096 |
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| Institution: | Institut Teknologi Bandung |
| Language: | Indonesia |
| Summary: | Gallium nitride (GaN) is a wide-band gap (Eg=3.4eV) semiconductor. Rare
Earth (RE) in GaN have attracted interest due to their potential applications
in optoelectronic devices. We carry out the electronic structure calculations for
RE:GaN within based on density functional theory (DFT) in wurtzite supercell
GaN using PHASE/0 package. The calculation show that RE ion have stable
structures in GaN with the equilibrium bond lengths of RE-N are found to vary
between 2:141A to 2:253A in good agreement with theoretical and experiment
data by EXAFS. As doping RE concentration increases, the edge of energy level
shifted towards to make the band gap narrow. The present supercell model
well describes the impurity state of RE ions in GaN. It predicts the band-gap
narrowing in the material which is expected to allow the optical transitions
and help to improve the optical performance of GaN, which is consistent with
the past theoretical studies. |
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