Investigating optical properties of Cr:GaN system for various Cr concentrations (A DFT + U study)

Author:

Khan M Junaid IqbalORCID,Liu JuanORCID,Kanwal Zarfishan,Khan Muhammad IsmailORCID,Usmani M NaumanORCID,Khalid Ata Ur Rahman

Abstract

Abstract We study electronic and optical properties of zincblende GaN doped with various Cr concentrations (3.12%, 6.25%, 9.37%). We conduct the calculations by employing DFT + U in Wien2K code while supercell size (1 × 2 × 2) is kept fixed for all cases. Electronic properties are changed with effect of dopant where 3d levels of dopant and 2p level of N produce p-d hybridization and this hybridization is highly affected by increasing impurity contents. Absorption spectra are blue shifted upon increase in dopant contents and absorption peaks are more pronounced in UV region. Refractive index and dielectric constant shows decrease as Cr concentration increases. Results reported in study indicate that Cr:GaN material may be considered a potential candidate for fabrication of optoelectronic, photonic and spintronic devices.

Funder

National Natural Science Foundation of China

National Key (R&D) Program of China.

United Kingdom Government Fund

Publisher

IOP Publishing

Subject

Metals and Alloys,Polymers and Plastics,Surfaces, Coatings and Films,Biomaterials,Electronic, Optical and Magnetic Materials

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