Journal
MATERIALS RESEARCH EXPRESS
Volume 7, Issue 5, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/2053-1591/ab79cf
Keywords
gallium nitride; Cr doping; DFT plus U calculations; density of states (DOS); optical properties
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Funding
- National Key (R&D) Program of China [2017YFB1002900]
- National Natural Science Foundation of China (NSFC) [61975014, 61575024]
- United Kingdom Government's Newton fund
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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 x 2 x 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.
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