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Chin. Phys. B, 2015, Vol. 24(9): 097102    DOI: 10.1088/1674-1056/24/9/097102

Investigation of optoelectronic properties of pure and Co substituted α-Al2O3 by Hubbard and modified Becke-Johnson exchange potentials

H. A. Rahnamaye Aliabad
Department of Physics, Hakim Sabzevari University, Sabzevar, Iran
Abstract  Advanced GGA+U (Hubbard) and modified Becke-Johnson (mBJ) techniques are used for the calculation of the structural, electronic, and optical parameters of α-Al2-xCoxO3 (x= 0.0, 0.167) compounds. The direct band gaps calculated by GGA and mBJ for pure alumina are 6.3 eV and 8.5 eV, respectively. The mBJ approximation provides results very close to the experimental one (8.7 eV). The substitution of Al with Co reduces the band gap of alumina. The wide and direct band gap of the doped alumina predicts that it can efficiently be used in optoelectronic devices. The optical properties of the compounds like dielectric functions and energy loss function are also calculated. The rhombohedral structure of the α-Al2-xCoxO3 (x= 0.0, 0.167) compounds reveal the birefringence properties.
Keywords:  density functional theory      Hubbard U      modified Becke-Johnson exchange potential      optoelectronic properties  
Received:  05 December 2014      Revised:  09 April 2015      Accepted manuscript online: 
PACS:  71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)  
  72.25.-b (Spin polarized transport)  
  78.20.Ci (Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity))  
Corresponding Authors:  H. A. Rahnamaye Aliabad     E-mail:,

Cite this article: 

H. A. Rahnamaye Aliabad Investigation of optoelectronic properties of pure and Co substituted α-Al2O3 by Hubbard and modified Becke-Johnson exchange potentials 2015 Chin. Phys. B 24 097102

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