- a Laboratoire de Matériaux Applications et Environnement (LMAE), University of Mascara, Algeria
- b Laboratoire de Physique Quantique de la Matière et Modélisation Mathematique (LPQ3M), University of Mascara, Algeria
- c Department of Physics, Pachhunga University College, Aizawl-796001, India
- d Nanotechnology and Catalysis Research Center (NANOCAT), University of Malaya, 50603 Kuala Lumpur, Malaysia
- e Physics Department, Faculty of Science, University of Sidi-Bel-Abbes, 22000-Algeria
- f School of Physical Science and Technology, Southwest University, Chongqing 400715, PR China
- g Laboratory for Developing New Materials and Their Characterization, University of Setif 1, 19000 Setif, Algeria
- h Institute of Nano Electronic Engineering, University Malaysia Perlis, 01000 Kangar, Perlis, Malaysia
- Received 18 January 2018, Revised 5 March 2018, Accepted 28 March 2018, Available online 31 March 2018
Abstract
First principles calculations were performed to investigate the electronic, optical and thermoelectric properties of Zintl orthorhombic phase AE3AlAs3 (AE = Sr, Ba) compounds using the full potential linearized augmented plane wave method. The exchange-correlation potential is treated with the generalized gradient approximation (GGA) and modified Becke-Johnson potential (TB-mBJ) to improve the electronic structure calculations. These two compounds are semiconductors have direct band gaps. The optical transitions are investigated via dielectric function along with other related optical constants such as refractive index and absorption coefficient. Thermoelectric properties are examined using the combination of electronic structure and Boltzmann transport theory. In detail, the calculated results of Seebeck coefficient, electrical and thermal conductivity, figure of merit and power factor are reported as a function of temperature.
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