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 spin-polarized 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.
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References
Adachi, S.: Properties of semiconductor alloys: group-IV, III-V and II-VI semiconductors. Wiley, Hoboken (2009)
Besbes, A., Djelti, R., Bestani, B., Akel, O.: First-principles study of structural, electronic, thermodynamic, and thermoelectric properties of a new ternary half-Heusler alloy PdZrGe. Chin. J. Phys. 56, 2926–2936 (2018)
Besbes, A., Djelti, R., Bestani, B.: Optical and thermoelectric response of RhTiSb half-Heusler. Int. J. Mod. Phys. B 33(22), 1950247 (2019)
Blaha, P., Schwarz, K., Madsen, G.K.H., Kvasnicka, D., Luitz, J.: WIEN2k, an augmented plane wave local orbitals program for calculating crystal properties. Tech. Univ. Wien, Austria (2001)
Dehghan, A., Davatolhagh, S.: d0-d half-Heusler alloys: a potential class of advanced spintronic materials. J. Alloy Compd. 772, 132–139 (2019)
Felser, C., Fecher, G.H., Balke, B.: Spintronics: a challenge for materials science and solid-state chemistry. Angew. Chem. Int. Ed. 46, 668–699 (2007)
Hao, Z.P., Liu, R., Fan, Y.H., Wang, L.L.: First-principles calculations of a new half-metallic Heusler alloy FeCrAs. J. Alloy Compd. 820, 153118 (2020)
Hoat, D.M., Naseri, M.: Electronic and thermoelectric properties of RbYSn half-Heusler compound with 8 valence electrons: spin-orbit coupling effect. Chem. Phys. 528, 110510 (2020)
Hohenberg, P., Kohn, W.: Inhomogeneous electron gas. Phys. Rev. B 136, 864–871 (1964)
Hussain, M.I., Arif Khalil, R.M., Hussain, F., Imran, M., Rana, A.M., Kim, S.: Investigations of structural, electronic and optical properties of YInO3 (Y = Rb, Cs, Fr) perovskite oxides using mBJ approximation for optoelectronic applications: a first principles study. Mater. Sci. Semicond. Process. 113, 105064 (2020)
Kaur, K., Kumar, R., Rai, D.P.: A promising thermoelectric response of HfRhSb half Heusler compound at high temperature: a first principle study. J. Alloys Compd. 763, 1018–1023 (2018)
Madsen, G.K.H., Singh, D.J.: BoltzTraP. A code for calculating band-structure dependent quantities. Comput. Phys. Commun. 175, 67–71 (2006)
Majumder, R., Hossain, MdM.: First-principles study of structural, electronic, elastic, thermodynamic and optical properties of topological superconductor LuPtBi. Comput. Condens. Matter 21, e00402 (2019)
Osafile, O.E., Azi, J.O.: Structural, electronic, elastic and mechanical properties of novel ZrMnAs half Heusler alloy from first principles. Phys. B 571, 41–49 (2019)
Pedersen, S.V., Croteau, J. R., Kempf, N., Zhang, Y., Butt, D.P., Jaques, B.J.: Novel synthesis and processing effects on the figure of merit for NbCoSn, NbFeSb, and ZrNiSn based half-Heusler thermoelectrics. J. Solid State Chem. 285, 121203 (2020)
Penn, D.R.: Wave-number-dependent dielectric function of semiconductors. Phys. Rev. 128, 2093–2097 (1962)
Perdew, J.P., Burke, K., Ernzerhof, M.: Generalized gradient approximation made simple. Phys. Rev. Lett. 77(18), 3865–3868 (1997)
Perdew, J.P., Ruzsinszky, A., Csonka, G.I., Vydrov, O.A., Scuseria, G.E., Constantin, L.A., Zhou, X., Burke, K.: Restoring the density-gradient expansion for exchange in solids and surfaces. Phys. Rev. Lett. 100, 136406 (2008)
Peverati, R., Truhlar, D.G.: Exchange–correlation functional with good accuracy for both structural and energetic properties while depending only on the density and its gradient. J. Chem. Theory Comput. 8(7), 2310–2319 (2012)
Roy, A., Bennett, J. W., Rabe, K. M., Vanderbilt, D.: Half-Heusler semiconductors as piezoelectrics. Phys. Rev. Lett. 109, 037602 (2012)
Shrivastava, D., Sanyal, S.P.: Electronic structure and superconducting behaviour of LuPtBi half-Heusler compound: a first principle study. Phys. C Supercond. Appl. 544, 22–26 (2018)
Singh, D.J.: Planes waves, pseudo-potentials and the LAPW method. Kluwer Academic Publishers, Boston (1994)
Singh, S.: Assessing the thermoelectric properties of ScRhTe half-heusler compound. Comput. Condens. Matter 13, 120–126 (2017)
Tran, F., Blaha, P.: Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation potential. Phys. Rev. Lett. 102, 226401 (2009)
Wendan, Z., Yong,L., Yunsheng, L., Jiahua, W., Zhiling, H., Xiaohong, S.: Structural and thermoelectric properties of Zr-doped TiPdSn half-Heusler compound by first-principles calculations. Chem. Phys. Lett. 741, 137055 (2000)
Yaqoob, N., Sabir, B., Murtaza, G., Arif Khalil, R.M., Muhammad, N., Laref, A.: Structural, electronic, magnetic, optical and thermoelectric response of half-metallic AMnTe2 (A = Li, Na, K): an ab-initio calculations. Phys. B Condens. Matter 574, 311656 (2019)
Yousuf, S., Gupta, D.C.: Unrayelling the magnetism, high spin polarization and thermoelectric efficiency of ZrFeSi half-Heusler. Phys. B Condensed Matter 534, 5–9 (2018)
Yousuf, S., Gupta, D.C.: Thermoelectric response of ZrNiSn and ZrNiPb Half-Heuslers: applicability of semi-classical Boltzmann transport theory. Results Phys. 12, 1382–1386 (2019)
Yu, L., Zunger, A.: Identification of potential photovoltaic absorbers based on first-principles spectroscopic screening of materials. Phys. Rev. Lett. 108, 068701 (2012)
Zakutayev, A., et al.: Theoretical prediction and experimental realization of new stable inorganic materials using the inverse design approach. J. Am. Chem. Soc. 135, 10048–10054 (2013)
Zilber, T., Cohen, S., Fuks, D., Gelbstein, Y.: TiNiSn half-Heusler crystals grown from metallic flux for thermoelectric applications. J. Alloy Compd. 781, 1132–1138 (2019)
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Djelti, R., Besbes, A. & Bestani, B. TB-mBJ calculations of optical and thermoelectric properties of half-Heusler FeCrAs alloy. Opt Quant Electron 52, 414 (2020). https://doi.org/10.1007/s11082-020-02527-x
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DOI: https://doi.org/10.1007/s11082-020-02527-x