Ab initio study of electronic, optical and thermoelectric character of intermetallic compounds MGa3 (M= Fe, Ru, Os)
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Date
2019
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UMT, Lahore
Abstract
To explore the potential application of the intermetallic semiconductor MGa3 (M=Fe, Ru, Os) in the optoelectronic and thermoelectric devices, the structural, electronic, optical and thermoelectrical attributes in the tetragonal phase have been achieved by PBEsol-mBJ method by using DFT. The studied materials show that the electronic band structure and density of states lie in the visible range and having indirect band gap. The optical behavior of the material in terms of refractive index, absorption coefficient, dielectric constant, extinction coefficient, reflectivity, energy loss factor and optical conductivity has been analyzed. In the end the change in behavior of material, with change in temperature, has been noticed by electrical and thermal conductivity, See-beck coefficient, thermal conductivity, power factor, heat capacity, Hall coefficient, susceptibility and electron density by the use of BoltzTrap code. The optical properties of the material show that the optical band gap lie in the visible region and make the material suitable for optoelectronic devices. The rising value of both power factor and electrical conductivity with the increase in temperature show that the studied material is appropriate for thermoelectric applications. This ab-initio calculation of thermoelectric and optical properties of compounds offer new ways to the experimentalist for good application in renewable energy devices.