Insight into the Structural, elastic, lattice dynamical, optical, and thermoelectric properties of novel Heusler Alloy LiCaBi by first-principles approach

Jisha Annie Abraham1, Debidatta Behera2, Kshitij Srivastava3, Anshuman Srivastava4, Ramesh Sharma5, Murefah mana Al-Anazy6, E. El Shiekh7, Sanat Kumar Mukherjee2
1Department of Physics, National Defence Academy Khadakwasla, Pune 411023, Maharashtra India
2Department of Physics, Birla Institute of Technology, Mesra Ranchi (Jharkhand), India
3Department of Electrical Engineering, Rajkiya Engineering College, Kannauj,(U.P) India
4Department of Mechanical Engineering, Shambhunath Institute of Engineering and Technology, Prayagraj,(U.P) India
5Department of Applied Science, Feroze Gandhi Institute of Engineering and Technology, Raebareli-229001,(U.P) India
6Department of Chemistry, College of Sciences, Princess Nourah bint Abdulrahman University (PNU), P.O. Box 84428, Riyadh, 11671, Saudi Arabia
7Department of Radiological Sciences, College of Applied Medical Sciences, King Khalid University, Abha, 61421, Saudi Arabia

Tài liệu tham khảo

Elsheikh, 2014, A review on thermoelectric renewable energy: Principle parameters that affect their performance, Renewable and Sustainable Energy Reviews, 30, 337, 10.1016/j.rser.2013.10.027 Ju, 2019, Materials informatics for heat transfer: recent progresses and perspectives, Nanoscale and Microscale Thermophysical Engineering, 23, 157, 10.1080/15567265.2019.1576816 Mahan, 1997, Thermoelectric materials: New approaches to an old problem, Physics Today, 50, 42, 10.1063/1.881752 Nemir, 2010, On the significance of the thermoelectric figure of merit Z, Journal of Electronic Materials, 39, 1897, 10.1007/s11664-009-1060-4 Goldsmid, 2017, The seebeck and peltier effects, The Physics of Thermoelectric Energy Conversion, 2053 Liu, 2016, Importance of high power factor in thermoelectric materials for power generation application: A perspective, Scripta Materialia, 111, 3, 10.1016/j.scriptamat.2015.07.045 Huang, 2016, Recent progress in half-Heusler thermoelectric materials, Materials Research Bulletin, 76, 107, 10.1016/j.materresbull.2015.11.032 Quinn, 2021, Advances in half-Heusler alloys for thermoelectric power generation, Materials Advances, 2, 6246, 10.1039/D1MA00707F Chen, 2013, Recent progress of half-Heusler for moderate temperature thermoelectric applications, Materials Today, 16, 387, 10.1016/j.mattod.2013.09.015 De Groot, 1983, New class of materials: half-metallic ferromagnets, Physical Review Letters, 50, 2024, 10.1103/PhysRevLett.50.2024 Roy, 2012, Half-Heusler semiconductors as piezoelectrics, Physical Review Letters, 109, 37602, 10.1103/PhysRevLett.109.037602 Abraham, 2021, DFT investigation on the electronic, optical and thermoelectric properties of novel half-Heusler compounds ScAuX (X= Si, Ge, Sn, Pb) for energy harvesting technologies, The European Physical Journal Plus, 136, 1091, 10.1140/epjp/s13360-021-02021-7 Dey, 2021, A Computational Investigation on Structural, Mechanical, Electronic, Magnetic, Thermoelectric, and Optical Properties of CrXPb (X= Sc, Ti) Half-Heusler Alloys, Journal of Superconductivity and Novel Magnetism, 34, 781, 10.1007/s10948-020-05791-w Jung, 2017, Electrochemical plating of Cu-Sn alloy in non-cyanide solution to substitute for Ni undercoating layer, Electrochimica Acta, 241, 229, 10.1016/j.electacta.2017.04.170 Dey, 2020, An extensive investigation of structural, electronic, thermoelectric and optical properties of bi-based half-Huesler alloys by first principles calculations, Materials Today Communications, 25, 10.1016/j.mtcomm.2020.101647 Wood, 1985, Electronic structure of filled tetrahedral semiconductors, Physical Review B, 31, 2570, 10.1103/PhysRevB.31.2570 Yadav, 2015, First principles study of thermoelectric properties of Li-based half-Heusler alloys, Journal of Alloys and Compounds, 622, 388, 10.1016/j.jallcom.2014.10.025 Damewood, 2015, Stabilizing and increasing the magnetic moment of half-metals: The role of Li in half-Heusler LiMn Z (Z= N, P, Si), Physical Review B, 91, 64409, 10.1103/PhysRevB.91.064409 Kacimi, 2014, I–II–V and I–III–IV half-Heusler compounds for optoelectronic applications: Comparative ab initio study, Journal of Alloys and Compounds, 587, 451, 10.1016/j.jallcom.2013.10.046 Blaha, 1990, Full-potential, linearized augmented plane wave programs for crystalline systems, Computer Physics Communications, 59, 399, 10.1016/0010-4655(90)90187-6 P. Blaha, K. Schwarz, G.K.H. Madsen, D. Kvasnicka, J. Luitz, wien2k, An Augmented Plane Wave+ Local Orbitals Program for Calculating Crystal Properties. 60 (2001). Hafner, 2008, Ab-initio simulations of materials using VASP: Density-functional theory and beyond, Journal of Computational Chemistry, 29, 2044, 10.1002/jcc.21057 Koller, 2012, Improving the modified Becke-Johnson exchange potential, Physical Review B, 85, 10.1103/PhysRevB.85.155109 Koller, 2011, Merits and limits of the modified Becke-Johnson exchange potential, Physical Review B, 83, 10.1103/PhysRevB.83.195134 Madsen, 2006, BoltzTraP. A code for calculating band-structure dependent quantities, Computer Physics Communications, 175, 67, 10.1016/j.cpc.2006.03.007 Otero-de-la-Roza, 2011, Gibbs2: A new version of the quasi-harmonic model code. I. Robust treatment of the static data, Computer Physics Communications, 182, 1708, 10.1016/j.cpc.2011.04.016 Hafner, 1997, The vienna ab-initio simulation program VASP: An efficient and versatile tool for studying the structural, dynamic, and electronic properties of materials, 69 Bende, 2014, Covalence and Ionicity in MgAgAs-Type Compounds, Chemistry–A European Journal., 20, 9702, 10.1002/chem.201400299 Murnaghan, 1994 Zhao, 2017, First-principles study of the structure, electronic, magnetic and elastic properties of half-Heusler compounds LiXGe (X= Ca, Sr and Ba), Intermetallics, 89, 65, 10.1016/j.intermet.2017.04.011 Wang, 2018, Phase stability, magnetic, electronic, half-metallic and mechanical properties of a new equiatomic quaternary Heusler compound ZrRhTiIn: A first-principles investigation, Journal of Physics and Chemistry of Solids, 116, 72, 10.1016/j.jpcs.2018.01.003 Ma, 2017, Computational investigation of half-Heusler compounds for spintronics applications, Physical Review B, 95, 24411, 10.1103/PhysRevB.95.024411 Born, 1940, On the stability of crystal lattices. I, 160 Pugh, 1954, The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science, Philo. Mag., 45, 823, 10.1080/14786440808520496 Zener, 1948 Behera, 2022, Electronic, optical, and thermoelectric investigations of Zintl phase AAg2Se2 (A= Sr, Ba) compounds: A first first-principles approach, Journal of Solid State Chemistry, 10.1016/j.jssc.2022.123259 Nagura, 2021, Thermoelectric and mechanical properties of XHfSn (X= Ni, Pd and Pt) semiconducting Half-heusler alloys: a first-principles study, Computational Condensed Matter, 26, e00539, 10.1016/j.cocom.2021.e00539 Gruhn, 2010, Comparative ab initio study of half-Heusler compounds for optoelectronic applications, Physical Review B, 82, 10.1103/PhysRevB.82.125210 Kuzmenko, 2005, Kramers–Kronig constrained variational analysis of optical spectra, Review of Scientific Instruments, 76, 83108, 10.1063/1.1979470 Wooten, 1973, 260, 803 D. Behera, M. Manzoor, M.W. Iqbal, S. Lakra, S.K. Mukherjee, Revealing Excellent Electronic, Optical, and Thermoelectric Behavior of EU Based Euag2y2 (Y= S/Se): For Solar Cell Applications, Optical, and Thermoelectric Behavior of EU Based Euag2y2 (Y= S/Se): For Solar Cell Applications. (n.d.). https://doi.org/10.1016/j.cocom.2022.e00723 D. Behera, M. Manzoor, M.M. Maharana, M.W. Iqbal, T. Zahid, S. Lakra, S.K. Mukherjee, Structural, Electronic, Optical, and Thermoelectric Raesponse of Zintl Phase Aag2s2 (a= Sr/Ba) Compounds for Renewable Energy Applications, Available at SSRN 4081345. (n.d.). https://doi.org/10.1016/j.physb.2022.414446 Yaseen, 2019, First principle study of structural, electronic, optical, and transport properties of ternary compounds NaGaX2 (X= S, Se, and Te) in tetragonal chalcopyrite phase, Optical and Quantum Electronics, 51, 1, 10.1007/s11082-019-2077-4 Dugdale, 1955, Lattice thermal conductivity, Physical Review, 98, 1751, 10.1103/PhysRev.98.1751 Blanco, 2004, GIBBS: isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model, Computer Physics Communications, 158, 57, 10.1016/j.comphy.2003.12.001 Bouafia, 2021, Insight into elastic anisotropy, mechanical and dynamical stability, electronic properties, bonding and weak interactions analysis of LuAuSn Half-Heusler, Solid State Sciences, 118, 10.1016/j.solidstatesciences.2021.106677