Abstract
The optimized structural parameters, electronic structure, and thermoelectric coefficients of the chalcopyrite alloys Cu1–xNaxTlSe2, with x = 0.00, 0.25, and 0.50 were studied through density functional theory calculations. The Wu–Cohen generalized gradient and the Tran–Blaha modified Becke–Johnson approximations have been employed to describe the exchange–correlation potential. Energy band structure analysis reveals that CuTlSe2 is a semi-metal, while Cu0.25Na0.75TlSe2 and Cu0.50Na0.50TlSe2 alloys are semiconductors with gaps of approximately 0.17 eV and 0.35 eV, respectively. The total and partial densities of states were calculated and discussed. Examining the charge density, we point out the formation of the Na–Se ionic bond when Cu is replaced by the Na atom, which is responsible for the metal–semiconductor transition in the Cu1–xNaxTlSe2 alloys. Moreover, variations of the Seebeck coefficient, electrical conductivity, electronic and lattice thermal conductivity, power factor, and figure of merit of the Cu1–xNaxTlSe2 alloys with temperature and chemical potential were explored. The obtained results show that the value of the figure of merit increases when doping CuTlSe2 with sodium to reach 0.46 and 0.87 for p-type Cu0.75Na0.25TlSe2 and n-type Cu0.50Na0.50TlSe2, respectively.
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References
H.J. Goldsmid, R.W. Douglas, The use of semiconductors in thermoelectric. Br. J. Appl. Phys. 5(111), 458 (1954)
J.-A. Dolyniuk, B. Owens-Baird, J. Wang, J. Zaikina, K. Kovnir, Clathrate thermoelectrics. Mater. Sci. Eng. R. Rep. 108, 1–46 (2016)
M. Rull-Bravo, A. Moure, J.F. Fernández, M. Martín-González, Skutterudites as thermoelectric materials: revisited. RSC Adv. 5, 41653–41667 (2015)
G. Rogl, A. Grytsiv, P. Rogl, E. Bauer, M. Kerber, M. Zehetbauer, S. Puchegger, Multifilled nanocrystalline p-type didymium–Skutterudites with ZT> 1.2. Intermetallics 18(112), 2435–2444 (2010)
S. Kauzlarich, S. Brown, G. Snyderk, Zintl phases for thermoelectric devices. Dalton Trans. 121, 2099–2107 (2007)
A. Banik, U.S. Shenoy, S. Anand, U.V. Waghmare, K. Biswas, Mg alloying in SnTe facilitates valence band convergence and optimizes thermoelectric properties. Chem. Mater. 27(12), 581–587 (2015)
Q. Zhang, B. Liao, Y. Lan, K. Lukas, W. Liu, K. Esfarjani, C. Opeil, D. Broido, G. Chen, Z. Ren, High thermoelectric performance by resonant dopant indium in nanostructured SnTe. Proc. Natl. Acad. Sci. U.S.A. 110(133), 13261–13266 (2013)
P. Carruthers, Theory of thermal conductivity of solids at low temperatures. Rev. Mod. Phys. 33(11), 92–138 (1961)
D.E.S. Mohammed, T. Seddik, M. Batouche, O. Merabiha, A. Zanoun, Improvement of electronic and thermoelectric properties of the metallic LaS by sodium substitution: From first-principles calculations. J. Appl. Phys. 123(19), 095106 (2018)
R. Venkatasubramanian, E. Siivola, T. Colpitts, B. O’Quinn, Thin-film thermoelectric devices with high room-temperature figures of merit. Nature 143, 597–602 (2001)
J. Ruan, S. Jian, D. Zhang, H. Yao, H. Zhang, S. Zhang, D. Xing, Ideal Weyl semimetals in the chalcopyrites CuTlSe2, AgTlTe2, AuTlTe2, and ZnPbAs2. Phys. Rev. Lett. 116(122), 226801 (2016)
V.K. Gudelli, V. Kanchana, G. Vaitheeswaran, A. Svane, N.E. Christensen, Thermoelectric properties of chalcopyrite type CuGaTe2 and chalcostibite CuSbS2. J. Appl. Phys. 114, 1223707 (2013)
T. Plirdpring, K. Kurosaki, A. Kosuga, T. Day, S. Firdosy, V. Ravi, G.J. Snyder, A. Harnwunggmoung, T. Sugahara, Y. Ohishi, H. Muta, S. Yamanaka, Chalcopyrite CuGaTe2: a high-efficiency bulk thermoelectric material. Adv. Mater. 24(127), 3622–3626 (2012)
R. Liu, L. Xi, H. Liu, X. Shi, W. Zhang, L. Chen, Ternary compound CuInTe2: a promising thermoelectric material with diamond-like structure. Chem. Commun. 48(132), 3818–3820 (2012)
D. Berthebaud, O.I. Lebedev, A. Maignan, Thermoelectric properties of n-type cobalt doped chalcopyrite Cu1−xCoxFeS2 and p-type eskebornite CuFeSe2. J. Materiomics 1(11), 68–74 (2015)
J. Simon, G. Guelou, B. Srinivasan, D. Mori, A. Maignan, Exploring the thermoelectric behavior of spark plasma sintered Fe7–xCoxS8 compounds. J. Alloys 819(1152999), 1–10 (2020)
J. Navratil, J. Kašparová, T. Plecháče, L. Beneš, Z. Olmrová-Zmrhalová, V. Kucek, Č Drašar, Thermoelectric and transport properties of n-type palladium-doped chalcopyrite Cu1−xPdxFeS2 compounds. J. Electron. Mater. 48, 1795–1804 (2019)
Z. Xia, G. Wang, X. Zhou, W. Wen, Substitution defect enhancing thermoelectric properties in CuInTe2. Mater. Res. Bull. 101, 184–189 (2018)
F. Ahmed, N. Tsujii, T. Mori, Thermoelectric properties of CuGa1−xMnxTe2: power factor enhancement by incorporation of magnetic ions. J. Mater. Chem. A 5(116), 7545–7554 (2017)
P. Poudeu, J. D’Angelo, A. Downey, J. Short, T. Hogan, M. Kanatzidis, High thermoelectric figure of merit and nanostructuring in bulk p-type Na1–xPbmSbyTem+2. Angew. Chem. 45(123), 3835–3839 (2006)
M. Moutassem, T. Seddik, D. Mohammed, M. Batouche, H. Khachai, R. Khenata, R. Ahmed, V. Srivastava, A. Bouhemadou, A. Kushwaha, S.B. Omran, Metal to semiconductor transition and figure of merit enhancement of Li2CuAs compound by Na substitution. Bull. Mater. Sci. 45(13), 1–10 (2022)
Y.J. Dong, Y.L. Gao, Density function theory of elastic and thermal properties for CuTlSe2 crystal. Chalcogenide Lett. 13(110), 515–520 (2016)
P. Hohenberg, W. Kohn, Inhomogeneous electron gas. Phys. Rev. 136(13B), B864–B871 (1964)
W. Kohn, L. Sham, Self-consistent equations including exchange and correlation effects. Phys. Rev. 140(14A), A1133–A1138 (1965)
P. Blaha, K. Schwar, G.K.H. Madsen, D. Kvasnicka, J. Luitz, R. Laskowski, F. Tran, L.D. Marks, WIEN2k an augmented plane wave plus local orbitals program for calculating crystal properties (Vienna University of Technology, Vienna, 2001)
Z. Wu, R. Cohen, More accurate generalized gradient approximation for solids. Phys. Rev. B 72(123), 235116–235122 (2006)
F. Tran, P. Blaha, Band gaps of semiconductors and insulators with a semilocal exchange-correlation potential. Phys. Rev. Lett. 102(122), 226401–226405 (2009)
J. Camargo-Martínez, R. Baquero, Performance of the modified Becke–Johnson potential for semiconductors. Phys. Rev. B 86(119), 195106–195113 (2012)
D. Koller, F. Tran, P. Blaha, Improving the modified Becke–Johnson exchange potential. Phys. Rev. B 85(115), 155109 (2012)
G. Madsen, D. Singh, BoltzTraP. A code for calculating band-structure dependent quantities. Comput. Phys. Commun. 175(11), 67–71 (2006)
F. Birch, Elasticity and constitution of the Earth’s interior. J. Geophys. Res. 57(12), 227–286 (1952)
D. Singh, Electronic transport in old and new thermoelectric materials. Sci. Adv. Mater. 3(14), 561–570 (2011)
V. Kumar, B. Sastry, Heat of formation of ternary chalcopyrite semiconductors. J. Phys. Chem. Solids 66(11), 99–102 (2005)
A. Allred, Electronegativity values from thermochemical data. J. Inorg. Nucl. Chem. 17(13–4), 215–221 (1961)
V. Vu, V.T.T. Vi, H.V. Phuc, A.I. Kartamyshev, N.N. Hieu, Oxygenation of Janus group III monochalcogenides: first-principles insights into GaInXO (X=S, Se, Te) monolayers. Phys. Rev. B 104(111), 115410 (2021)
B. Rezini, T. Seddik, R. Mouacher, T. Vu, M. Batouche, O. Khyzhun, Strain effects on electronic, optical properties and carriers mobility of Cs2SnI6 vacancy-ordered double perovskite: a promising photovoltaic material. Int. J. Quantum Chem. 122(121), e26977 (2022)
E.M. Levin, Charge carrier effective mass and concentration derived from combination of Seebeck coefficient and 125Te NMR measurements in complex tellurides. Phys. Rev. B 93(124), 245202 (2016)
G. Slack, The thermal conductivity of nonmetallic crystals. Solid State Phys. 34, 1–71 (1979)
C. Julian, Theory of heat conduction in rare-gas crystals. Phys. Rev. 137(11A), A128–A137 (1965)
A. Otero-de-la-Roza, D. Abbasi-Pérez, V. Luaña, Gibbs2: a new version of the quasiharmonic model code. II. Models for solid-state thermodynamics, features and implementation. Comput. Phys. Commun. 182(110), 2232–2248 (2011)
J. Shockley, W. Bardeen, Deformation potentials and mobilities in non-polar crystals. Phys. Rev. 80(11), 72–80 (1950)
Acknowledgements
Authors T. Seddik, K. Djelid, and M. Batouche acknowledge the support of the Algerian National Research project P.R.F.U under number B00L02UN290120220001. The author Saleem Ayaz Khan is thankful to Computational and Experimental Design of Advanced Materials with New Functionalities (CEDAMNF; Grant Z.02.1.01/0.0/0.0/15_003/0000358) of the Ministry of Education, Youth and Sports (Czech Republic) and GAČR (Project 20-18725S).
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Djelid, K., Seddik, T., Merabiha, O. et al. Effects of alloying chalcopyrite CuTlSe2 with Na on the electronic structure and thermoelectric coefficients: DFT investigation. Eur. Phys. J. Plus 137, 1347 (2022). https://doi.org/10.1140/epjp/s13360-022-03577-8
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DOI: https://doi.org/10.1140/epjp/s13360-022-03577-8