Optoelectronic Properties, Elastic Moduli and Thermoelectricity of SrAlGa: An Ab Initio Study
Roshan Ali1 , G. Murtaza2** , Y. Takagiwa3 , R. Khenata4 , Haleem Uddin2 , H. Ullah1 , S. A. Khan2
1 Department of Physics, Government Post Graduate, Jahanzeb College, Saidu sharif, Swat, Pakistan2 Materials Modeling Lab, Department of Physics, Islamia College University, Peshawar3 Department of Advanced Materials Science, The University of Tokyo, Japan4 LPQ3M Laboratory, Institute of Science and Technology, University of Mascara, Algeria
Abstract ：Half-Heusler compounds are an impressive class of materials with a huge potential for different applications such as in future energy, especially in the fields of thermoelectrics and solar cells. We present ab initio total energy calculations within the modified Becke–Johnson generalized gradient approximation (mBJ-GGA) to obtain the physical properties of SrAlGa compounds. The structural, elastic, acoustic, electronic, chemical bonding, optical, and thermoelectric properties are calculated and compared with the available calculation data. The SrAlGa is found to be a small-band-gap (0.125–0.175 eV) material, suitable for thermoelectric applications with a relatively high Seebeck coefficient. Also, SrAlGa has the potential in the optoelectronic applications due to high optical conductivity and reflectivity in the infrared and visible region of electromagnetic spectra.
收稿日期: 2013-11-25
出版日期: 2014-03-25
:
71.15.Ap
(Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.))
71.15.Mb
(Density functional theory, local density approximation, gradient and other corrections)
71.15.Nc
(Total energy and cohesive energy calculations)
引用本文:
. [J]. 中国物理快报, 2014, 31(04): 47102-047102.
链接本文:
https://cpl.iphy.ac.cn/CN/10.1088/0256-307X/31/4/047102
或
https://cpl.iphy.ac.cn/CN/Y2014/V31/I04/47102
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2014, Vol. 31 
