Investigations on electronic structure, magnetic and optical properties of C and Ti co-doped zincblende GaN for optoelectronic applications

In the current research, we perform a density functional theory study of C, Ti mono- doped (C-@GaN, Ti@GaN), and their co-doped GaN (C-Ti@GaN). We investigate the effect of C, Ti and their co-doping on the structural, electronic, magnetic, and optical properties using the Wien2K code. The formation...

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Bibliographic Details
Published in:Optik (Stuttgart) 2021-04, Vol.231, p.166425, Article 166425
Main Authors: Khan, M. Junaid Iqbal, Kanwal, Zarfishan, Latif, Abid, Ahmad, Javed, Akhtar, Perveen, Yousaf, Masood, Ullah, Hamid
Format: Article
Language:English
Subjects:
C and Ti doping
Co-doping
Density of states
DFT calculations
Gallium nitride (GaN)
Optical properties
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Summary:In the current research, we perform a density functional theory study of C, Ti mono- doped (C-@GaN, Ti@GaN), and their co-doped GaN (C-Ti@GaN). We investigate the effect of C, Ti and their co-doping on the structural, electronic, magnetic, and optical properties using the Wien2K code. The formation energy of mono- and co-doped GaN is negative under the N-rich conditions and co-doped material is more stable than the mono-doped material. Optical absorption of mono-doped GaN is redshifted while the absorption of co-doped material is blue shifted. Our calculated results are in accordance with the already reported literature. Since, we did not find magnetism in the C-Ti@GaN material and because of blueshift in absorption spectrum; we suggest that co-doped GaN is more favorable for the UV optoelectronics, power electronics, and the UV solar cells applications than the co-doped materials.
ISSN:0030-4026
1618-1336
DOI:10.1016/j.ijleo.2021.166425