Abstract
The pressure dependence of structural, electronic and thermoelectric properties of half-Heusler ZrNiPb was investigated in the bulk and nanosheet structures. In order to obtain the accurate results, the full-potential (linearized) augmented plane-wave (FP(L)APW) calculations were performed with the Perdew–Burke–Ernzerhof generalized gradient approximation (PBE-GGA) and modified Becke–Johnson (mBJ) plus spin–orbit coupling (SOC). Obtained band gap values are in close agreement with the experimental results (< 0.5 eV). The variations of the thermoelectric properties of the ZrNiPb were studied under different temperatures, carrier concentrations and the hydrostatic pressures. The results show that the hydrostatic pressure decreases the lattice constant value. The band structure calculations display that the band gap increases with pressure for the bulk state and it is 0 for the nanosheet of ZrNiPb [010]. The highest value of figure of merit (ZT) = 0.95 is found at 9.378 GPa at a carrier concentration of n = 1 × 1018 cm−3 at 250 K for p-type of ZrNiPb.
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Su X, Wei P, Li H, Liu W, Yan Y, Li P, Su C, Xie C, Zhao W, Zhai P, Zhang Q, Tang X, Uher C. Multi-scale microstructural thermoelectric materials: transport behavior, non-equilibrium preparation and applications. Adv Mater. 2017;29(20):1602013.
Zheng G, Su X, Xie H, Shu Y, Liang T, She X, Liu W, Yan Y, Zhang Q, Uher C, Kanatzidis MG, Tang X. High thermoelectric performance of p-BiSbTe compounds prepared by ultra-fast thermally induced reaction. Energy Environ Sci. 2017;10(12):2638.
Zheng G, Su X, Li X, Liang T, Xie H, She X, Yan Y, Uher C, Kanatzidis MG, Tang X. Toward high-thermoelectric-performance large-size nanostructured BiSbTe alloys via optimization of sintering-temperature distribution. Adv Energy Mater. 2016;6(13):1600595.
Su X, Fu F, Yan Y, Zheng G, Liang T, Zhang Q, Cheng X, Yang D, Chi H, Tang X, Zhang Q, Uher C. Self-propagating high-temperature synthesis for compound thermoelectrics and new criterion for combustion processing. Nat Commun. 2014;5:4908.
Zheng Y, Zhang Q, Su X, Xie H, Shu S, Chen T, Tan G, Yan Y, Tang X, Uher C, Snyder GJ. Mechanically robust BiSbTe alloys with superior thermoelectric performance: a case study of stable hierarchical nanostructured thermoelectric materials. Adv Energy Mater. 2015;5(5):1401391.
Wang D, Wang G. First-principles study the elastic constant, electronic structure and thermoelectric properties of Zr1−xHfxNiPb (x = 0, 0.25, 0.5, 0.75, 1). Phys Lett A. 2017;381(8):801.
Rahnamaye Aliabad HA, Barzanuni Z, Ramezani Sani S, Ahmad I, Asadabadi SJ, Vaezi H, Dastras M. Thermoelectric and phononic properties of (Gd, Tb)MnO3 compounds: DFT calculations. J Alloys Compd. 2017;690:942.
Hong AJ, Gong JJ, Liu L, Yan ZB, Ren ZF, Liu JM. Predicting high thermoelectric performance of ABX ternary compounds NaMgX (X = P, Sb, As) with weak electron–phonon coupling and strong bonding anharmonicity. J Mater Chem C. 2016;4(15):3281.
Xue QY, Liu HJ, Fan DD, Cheng L, Zhao BY, Shi J. LaPtSb: a half-Heusler compound with high thermoelectric performance. Phys Chem Chem Phys. 2016;18(27):17912.
Fu C, Bai S, Liu Y, Tang Y, Chen L, Zhao X, Zhu T. Realizing high figure of merit in heavy-band p-type half-Heusler thermoelectric materials. Nat Commun. 2015;6:8144.
Fu C, Zhu T, Liu Y, Xie H, Zhao X. Band engineering of high performance p-type FeNbSb based half-Heusler thermoelectric materials for figure of merit ZT > 1. Energy Environ Sci. 2015;8(1):216.
Page A, Poudeu PFP, Uher C. A first-principles approach to half-Heusler thermoelectrics: accelerated prediction and understanding of material properties. J Materiomics. 2016;2(2):104.
Mao J, Zhou J, Zhu H, Liu Z, Zhang H, He R, Chen G, Ren Z. Thermoelectric properties of n-type ZrNiPb-based half-Heuslers. Chem Mater. 2017;29(2):867.
Guo SD. Thermoelectric properties of half-Heusler ZrNiPb by using first principles calculations. RSC Adv. 2016;6(53):47953.
Wang G, Wang D. Electronic structure and thermoelectric properties of Pb-based half-Heusler compounds: ABPb (A = Hf, Zr; B = Ni, Pd). J Alloys Compd. 2016;682:375.
Wang D, Wang G, Li W. Ni substitution enhanced thermoelectric properties of ZrPd1−xNixPb (x = 0, 0.25, 0.5, 0.75, 1). J Alloys Compd. 2017;692:599.
Gautier R, Zhang X, Hu L, Yu L, Zunger A. Prediction and accelerated laboratory discovery of previously unknown 18-electron ABX compounds. Nat Chem. 2015;7(4):308.
Culp SR, Simonson JW, Poon SJ, Ponnambalam V, Edwards J, Tritt TM. (Zr, Hf)Co(Sb, Sn) half-Heusler phases as high-temperature (> 700 °C) p-type thermoelectric materials. Appl Phys Lett. 2008;93(2):022105.
Xin JZ, Fu CG, Shi WJ, Li QW, Auffermann G, Qi YP, Zhu TJ, Zhao XB, Felser C. Synthesis and thermoelectric properties of Rashba semiconductor BiTeBr with intensive texture. Rare Met. 2018;37(4):274.
Guan MJ, Qiu PF, Song QF, Yang J, Ren DD, Shi X, Chen LD. Improved electrical transport properties and optimized thermoelectric figure of merit in lithium-doped copper sulfides. Rare Met. 2018;37(4):282.
Zou TH, Xie WJ, Widenmeyer M, Xiao XX, Qin XY, Weidenkaff A. Enhancing point defect scattering in copper antimony selenides via Sm and S co-doping. Rare Met. 2018;37(4):290.
Zhai RS, Wu YH, Zhu TJ, Zhao XB. Thermoelectric performance of p-type zone-melted Se-doped Bi0.5Sb1.5Te3 alloys. Rare Met. 2018;37(4):308.
Zhang SS, Yang DF, Shaheen N, Shen XC, Xie DD, Yan YC, Lu X, Zhou XY. Enhanced thermoelectric performance of CoSbS0.85Se0.15 by point defect. Rare Met. 2018;37(4):326.
Feng D, Chen YX, Fu LW, Li J, He JQ. SnSe + Ag2Se composite engineering with ball milling for enhanced thermoelectric performance. Rare Met. 2018;37(4):333.
Qin BC, Xiao Y, Zhou YM, Zhao LD. Thermoelectric transport properties of Pb–Sn–Te–Se system. Rare Met. 2018;37(4):343.
Son JH, Oh MW, Kim BS, Park SD. Optimization of thermoelectric properties of n-type Bi2(Te, Se)3 with optimizing ball milling time. Rare Met. 2018;37(4):351.
Ovsyannikov SV, Shchennikov VV. Pressure-tuned colossal improvement of thermoelectric efficiency of PbTe. Appl Phys Lett. 2007;90(12):122103.
Ovsyannikov SV, Grigoreva YuA, Vorontsov GV, Lukyanova LN, Kutasov VA, Shchennikov VV. Thermoelectric properties of p-Bi2−xSbxTe3 solid solutions under pressure. Phys Solid State. 2012;54(2):261.
Rahnamaye Aliabad HA, Basirat S, Ahmad I. Structural, electronical and thermoelectric properties of CdGa2S4 compound under high pressures by mBJ approach. J Mater Sci Mater Electron. 2017;28(21):16476.
Rahnamaye Aliabad HA, Yalcin BG. Optoelectronic and thermoelectric response of Ca5Al2Sb6 to shift of band gap from direct to indirect. J Mater Sci Mater Electron. 2017;28(20):14954.
Abareshi A, Rahnamaye Aliabad HA. Anisotropic thermoelectric properties of Sr5Sn2As6 compound under pressure by PBE-GGA and mBJ approaches. Mater Res Express. 2017;4(9):096303.
Hu C, Ni P, Zhan L, Zhao H, He J, Tritt TM, Huang J, Sumpter BG. Theoretical investigations of electrical transport properties in CoSb3 skutterudites under hydrostatic loadings. Rare Met. 2018;37(4):316.
Schwarz K, Blaha P, Madsen GKH. Electronic structure calculations of solids using the WIEN2k package for material sciences. Comput Phys Commun. 2002;147(1–2):71.
Georg K, Madsen H, Singh DJ. BoltzTraP. A code for calculating band-structure dependent quantities. Comput Phys Commun. 2006;175(1):67.
Tran F, Blaha P. Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potential. Phys Rev Lett. 2009;102(22):226401.
Rahnamaye Aliabad HA. Investigation of optoelectronic properties of pure and Co substituted α-Al2O3 by Hubbard and modified Becke-Johnson exchange potentials. Chin Phys B. 2015;24(9):097102.
Zevalkink A, Pomrehn GS, Johnson S, Swallow J, Gibbs ZM, Snyder GJ. Influence of the triel elements (M = Al, Ga, In) on the transport properties of Ca5M2Sb6 Zintl compounds. Chem Mater. 2012;24(11):2091.
Rahnamaye Aliabad HA, Kheirabadi M. Thermoelectricity and superconductivity in pure and doped Bi2Te3 with Se. Physica B. 2014;433(1):157.
Rahnamaye Aliabad HA, Ghazanfari M, Ahmad I, Saeed MA. Ab initio calculations of structural, optical and thermoelectric properties for CoSb3 and ACo4Sb12 (A = La, Tl and Y) compounds. Comput Mater Sci. 2012;65:509.
Murnaghan FD. The compressibility of media under extreme pressures. Proc Natl Acad Sci USA. 1944;30(9):244.
Schmitt J, Gibbs ZM, Snyder GJ, Felserd C. Resolving the true band gap of ZrNiSn half-Heusler thermoelectric materials. Mater Horiz. 2015;2(1):68.
Zhou T, Zhang C, Zhang H, Xiu F, Yang Z. Enhanced thermoelectric properties of the Dirac semimetal Cd3As2. Inorg Chem Front. 2016;3(12):1637.
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We thank Prof. Blaha and Prof. Madsen of Vienna University of Technology, Austria, for their help in using of Wien2k and BoltzTrap packages.
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Rahnamaye Aliabad, H.A., Nodehi, Z., Maleki, B. et al. Electronical and thermoelectric properties of half-Heusler ZrNiPb under pressure in bulk and nanosheet structures for energy conversion. Rare Met. 38, 1015–1023 (2019). https://doi.org/10.1007/s12598-019-01235-0
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DOI: https://doi.org/10.1007/s12598-019-01235-0