TB-mBJ calculations of optical and thermoelectric properties of half-Heusler FeCrAs alloy
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TB‑mBJ calculations of optical and thermoelectric properties of half‑Heusler FeCrAs alloy Radouan Djelti1 · Anissa Besbes2 · Benaouda Bestani2 Received: 10 April 2020 / Accepted: 29 August 2020 © Springer Science+Business Media, LLC, part of Springer Nature 2020
Abstract The optical and thermoelectric properties of FeCrAs half-Heusler are carried out by employing full potential linearized augmented plane wave method. In order to have, a precise band gap value, the TB-mBJ potential is employed. The density of states and spinpolarized band structures analysis, confirm the ferromagnetic half-metallic behavior and reveal that the FeCrAs has an indirect bandgap in spin-down (↓) channel, while the spin-up (↑) channel exhibits a metallic behavior. The important optical coefficients such as dielectric function, reflectivity, absorption coefficient and refractive index are given in the ultraviolet, visible and near-infrared range. The FeCrAs can be employed as effective ultraviolet absorber due to its high absorption coefficient of 139.104/cm and a wide absorption band. The properties, which describes the thermoelectric characteristics such as Seebeck coefficient (S), thermal and electrical conductivity and Merit factor (ZT), were obtained via the BoltzTraP code. A high ZT of about 0.99 in the p- and n-type region was obtained, what makes this compound very useful for thermoelectric applications. Keywords First-principles calculations · mBJ approach · Half-metallic · Optical properties · Thermoelectric properties
1 Introduction The half-Heusler (HH) compounds, have been extensively investigated and considered theoretically and experimentally these last 20 years (Peverati and Truhlar 2012; Osafile and Azi 2019; Pedersen 2020; Zilber et al. 2019). Due to its half-metallic character at Fermi level with completely spin-polarized charge carriers, the HH alloys have proved to be appropriate candidate in several technological applications such as superconductivity (Shrivastava and Sanyal 2018), piezoelectric (Roy 2012), spintronics (Dehghan and Davatolhagh 2019), magnetism (Yousuf and Gupta 2018) and thermoelectric (Kaur et al. 2018). The multiplicity of substitutions of transition elements * Radouan Djelti Radouane.djelti@univ‑mosta.dz; [email protected] 1
Technology and Solids Properties Laboratory, Mostaganem University (UMAB), Mostaganem, Algeria
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SEA2M Laboratory, Mostaganem University (UMAB), Mostaganem, Algeria
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at the crystallographic sites X, Y and (III-V) elements at the Z sites, gives to the halfheusler alloys a multitudes of remarkable properties. Besbes et al. (2019) explored the optical properties of Rhodium based half-Heusler alloy (RhTiSb) and confirm its possible use as shielding devices for ultra-violet radiations due to its maximum reflectivity in this domain. In optical study achieved by Majumder and Hossain (2019), the LuPtBi half-Heusler is found to be a good absorber in low energy region and good reflector in vacuum UV region and al
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