Open AccessInvestigating optical properties of Cr:GaN system for various Cr concentrations (A DFT + U study)
Author(s) -
Mohammad Rashid Khan,
Juan Liu,
Zarfishan Kanwal,
Muhammad Ismail Khan,
Muhammad Nauman Usmani,
Ata Khalid
Publication year - 2020
Publication title -
materials research express
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.383
H-Index - 35
ISSN - 2053-1591
DOI - 10.1088/2053-1591/ab79cf
Subject(s) - dopant , materials science , wien2k , dielectric , refractive index , doping , absorption (acoustics) , absorption spectroscopy , wurtzite crystal structure , analytical chemistry (journal) , impurity , spintronics , optoelectronics , photonics , density functional theory , zinc , chemistry , condensed matter physics , computational chemistry , optics , physics , local density approximation , organic chemistry , chromatography , metallurgy , composite material , ferromagnetism
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.