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

M. Junaid Iqbal KhanDepartment of Electrical Engineering, COMSATS University, Islamabad, Attock Campus, PakistanJuan LiuSchool of Optics and Photonics, Beijing Institute of Technology (BIT), Beijing, 10081, People’s Republic of ChinaZarfishan KanwalLaboratory of Theoretical and Experimental Physics, Department of Physics, Bahauddin Zakariya University, Multan, 60800, PakistanMuhammad Ismail KhanDepartment of Electrical Engineering, COMSATS University, Islamabad, Attock Campus, PakistanMuhammad Nauman UsmaniLaboratory of Theoretical and Experimental Physics, Department of Physics, Bahauddin Zakariya University, Multan, 60800, PakistanAta Ur Rahman KhalidSchool of Optics and Photonics, Beijing Institute of Technology (BIT), Beijing, 10081, People’s Republic of China

2020en

ABI

Annotatsiya

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 3 d levels of dopant and 2 p level of N pro d uce 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.

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DOI: 10.1088/2053-1591/ab79cf

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