Abstract
This letter discusses the thermoelectric properties of Cu3PSe4 and Cu3PS4 compounds, using the Ab initio calculations. These compounds are predicted to be good thermoelectric materials thanks to the nature of their band edge states. Seebeck coefficient of Cu3PSe4 exhibits a maximum value of 1256 µV/K at roopm temperature, whereas it is 2389 µV/K for Cu3PS4. Furthermore, the electrical conductivity is significantly enhanced with doping level while the electronic thermal conductivity is weakly increased. Besides, the factor of merit of these compounds shows a value around the unity only at low doping levels. Hence, this predicts that these compounds may present excellent thermoelectric properties, therefore they could be considered as alternatives for thermoelectric applications.
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Becke, A.D., Johnson, E.R.: A simple effective potential for exchange. J. Chem. Phys. 124, 221101–221106 (2006)
Becke, A.D., Roussel, M.R.: Exchange holes in inhomogeneous systems: a coordinate-space model. Phys. Rev. A 39, 3761–3766 (1989)
Bell, L.E.: Cooling, heating, generating power, and recovering waste heat with thermoelectric systems. Science 321, 1457–1461 (2008)
Bilal, M., Saifullah, Shafiq, M., Khan, B., Rahnamaye Aliabad, H.A., Jalali Asadabadid, S., Rashid Ahmad, Iftikhar Ahmad: Antiperovskite compounds SbNSr3 and BiNSr3: potential candidates for thermoelectric renewable energy generators. Phys. Lett. A 379, 206–210 (2015)
Blaha, P., Schwarz, K., Madsen, G.K.H., Kvasnicka, D., Luitz J.: WIEN2 K: an augmented plane wave and local orbitals program for calculating crystal properties. In: Schwarz, K. (ed.), Vienna University of Technology, Austria (2001)
Chaput, L., Pécheur, P., Tobola, J., Scherrer, H.: Transport in doped skutterudites: Ab initio electronic structure calculations. Phys. Rev. B 72, 085126 (2005)
Contreras, M.A., Ramanathan, K., AbuShama, J., Hasoon, F., Young, D.L., Egass, B., Noufi, R.: Diode characteristics in state‐of‐the‐art ZnO/CdS/Cu (In1 − xGax) Se2 solar cells. Prog. Photovolt. 13, 209–216 (2005)
DiSalvo, F.J.: Thermoelectric cooling and power generation. Science 285, 703–706 (1999)
Foster, D.H., Jieratum, V., Kykyneshi, R., Keszler, D.A., Schneider, G.: Electronic and optical properties of potential solar absorber Cu3PSe4. Appl. Phys. Lett. 99, 181903 (2011)
Foster, D.H., Barras, F.L., Vielma, J.M., Schneider, G.: Defect physics and electronic properties of Cu3 PSe4 from first principles. Phys. Rev. B 88, 195201 (2013)
Habas, S.E., Platt, H.A.S., van Hest, M.F.A.M., Ginley, D.S.: Low-cost inorganic solar cells: from ink to printed device. Chem. Rev. 110, 6571–6594 (2010)
Hsu, K.F., et al.: Cubic AgPbmSbTe2 + m: bulk thermoelectric materials with high figure of merit. Science 303, 818–821 (2004)
Itthibenchapong, V., Kokenyesi, R.S., Ritenour, A.J., Zakharov, L.N., Boettcher, S.W., Wagerd, J.F., Keszler, D.A.: Earth-abundant Cu-based chalcogenide semiconductors as photovoltaic absorbers. J. Mater. Chem. C 1, 657–662 (2013)
Jodin, L., Tobola, J., Pecheur, P., Scherrer, H., Kaprzyk, S.: Effect of substitutions and defects in half-Heusler FeVSb studied by electron transport measurements and KKR-CPA electronic structure calculations. Phys. Rev. B 70, 184207 (2004)
Koller, D., Tran, F., Blaha, P.: Merits and limits of the modified Becke-Johnson exchange potential. Phys. Rev. B 83, 195134 (2011)
Kumar Gudelli, V., Kanchana, V., Vaitheeswaran, G., Svane, A., Christensen, N.E.: Thermoelectric properties of chalcopyrite type CuGaTe2 and chalcostibite CuSbS2. J. Appl. Phys. 114, 223707 (2013)
Li, Y., Liu, G., Li, J., Chen, K., Li, L., Han, Y., Zhou, M., Xia, M., Jiang, X., Lin, Z.: High thermoelectric performance of In-doped Cu2 SnSe3 prepared by fast combustion synthesis. New J. Chem. 40, 5394–5400 (2016)
Liu, C., Li, J.: Thermoelectric properties of ZnO nanowires: a first principle research. Phys. Lett. A 375, 2878–2881 (2011)
Madsen, G.K.H., Singh, D.J.: BoltzTraP. A code for calculating band-structure dependent quantities. Comput. Phys. Commun. 175, 67–71 (2006)
Madsen, G.K.H., Blaha, P., Schwarz, K., Sjo¨stedt, E., Nordstrom, L.: Efficient linearization of the augmented plane-wave method. Phys. Rev. B 64, 195134 (2001)
Maeda, K., Teramura, K., Lu, D., Takata, T., Saito, N., Inoue, Y., Domen, K.: Photocatalyst releasing hydrogen from water. Nature (London) 440, 295 (2006)
Ohta, M., Biswas, K., Lo, S.-H., He, J., Chung, D.Y., Dravid, V.P., Kanatzidis, M.G.: Enhancement of Thermoelectric Figure of Merit by the Insertion of MgTe Nanostructures in p‐type PbTe Doped with Na2Te. Adv. Energy Mater. 2, 1117–1123 (2012)
Perdew, J.P., Burke, K., Emzerholf, M.: Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865 (1996)
Qu, X., Wang, W., Liu, W., Yang, Z., Duan, X., Jia, D.: Antioxidation and thermoelectric properties of ZnO nanoparticles-coated β-FeSi2. Mater. Chem. Phys. 129, 331–336 (2011)
Saleemi, M., Toprak, M.S., Li, S., Johnsson, M., Muhammed, M.: Synthesis, processing, and thermoelectric properties of bulk nanostructured bismuth telluride (Bi2 Te3). J. Mater. Chem. 22, 725–730 (2012)
Scheidemantel, T.J., Ambrosch-Draxl, C., Thonhauser, T., Badding, J.V., Sofo, J.O.: Transport coefficients from first-principles calculations. Phys. Rev. B 68, 125210 (2003)
Sevik, C., Çağın, T.: Ab initio study of thermoelectric transport properties of pure and doped quaternary compounds. Phys. Rev. B 82, 045202 (2010)
Tran, F., Blaha, P.: Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potential. Phys. Rev. Lett. 102, 226401 (2009)
Ugarte, V., Aji, V., Varma, C.M.: Electric, thermoelectric, and thermal conductivities of graphene with short-range unitary and charged impurities. Phys. Rev. B 84, 165429 (2011)
Wang, H., Hwang, J., Snedaker, M.L., Kim, I., Kang, C., Kim, J., Stucky, G.D., Bowers, J., Kim, W.: High thermoelectric performance of a heterogeneous PbTe nanocomposite. Chem. Mater. 27, 944–949 (2015)
Ziman, J.M.: Electrons and Phonons. OxfordUniversity Press, New York (2001)
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We thank P. Blaha, K. Schwarz and the group of WIEN2 K for the support of the package WIEN2 K and for useful discussions.
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Slassi, A., Hammi, M., El Rhazouani, O. et al. Ab initio study of thermoelectric properties of Cu3PSe4 and Cu3PS4: alternative materials for thermoelectric applications. Opt Quant Electron 49, 171 (2017). https://doi.org/10.1007/s11082-017-1004-9
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DOI: https://doi.org/10.1007/s11082-017-1004-9