Thermoelectric properties; Semiconductors; Parabolic band; Pudding-mold band; Boltzmann transport theory; Relaxation time approximation; First-principles simulation
Abstract :
[en] By a combination of semi-analytical Boltzmann transport and first-principles calculations, we systematically investigate thermoelectric properties of semiconducting (gapped) materials by varying the degrees of polynomials in their energy dispersion relations, in which either the valence or conduction energy dispersion depends on the wave vector raised to the power of two, four, and six. Within the relaxation time approximation, we consider various effects such as band gaps, dimensionalities, and dispersion powers to understand the conditions that can give the optimal thermoelectric efficiency or figure of merit (ZT). Our calculations show that the so-called pudding-mold band structure produces larger electrical and thermal conductivities than the parabolic band, but no significant difference is found in the Seebeck coefficients of the pudding-mold and parabolic bands. Tuning the band gap of the material to an optimum value simultaneously with breaking the band symmetry, the largest ZT is found in a combination of two-contrasting polynomial powers in the dispersion relations of valence and conduction bands. This band asymmetry also shifts the charge neutrality away from the undoped level and allows optimal ZT to be located at a smaller chemical potential. We expect this work to trigger high-throughput calculations for screening of potential thermoelectric materials combining various polynomial powers in the energy dispersion relations of semiconductors. We give preliminary screening results for bulk PtS2 and FeAs2 compared with Si, where we indicate that the former two have better thermoelectric performance than the latter.
Disciplines :
Physics
Author, co-author :
Adhidewata, Jyesta M.
Nugraha, Ahmad R. T.
Hasdeo, Eddwi Hesky ; University of Luxembourg > Faculty of Science, Technology and Medicine (FSTM) > Department of Physics and Materials Science (DPHYMS)
Estellé, Patrice
Gunara, Bobby E.
External co-authors :
yes
Language :
English
Title :
Thermoelectric properties of semiconducting materials with parabolic and pudding-mold band structures
Mahan, G.D., Sofo, J.O., The best thermoelectric. Proc. Natl. Acad. Sci. USA, 93, 1996, 7436.
Zhao, L.D., Lo, S.H., Zhang, Y., Sun, H., Tan, G., Uher, C., Wolverton, C., Dravid, V.P., Kanatzidis, M.G., Ultralow thermal conductivity and high thermoelectric figure of merit in SnSe crystals. Nature, 508, 2014, 374.
Takahashi, R., Murakami, S., Thermoelectric transport in topological insulators. Semicond. Sci. Technol., 27, 2012, 124005.
Chen, X., Parker, D., Singh, D.J., Importance of non-parabolic band effects in the thermoelectric properties of semiconductors. Sci. Rep., 3, 2013, 3168.
Wickramaratne, D., Zahid, F., Lake, R.K., Electronic and thermoelectric properties of van der Waals materials with ring-shaped valence bands. J. Appl. Phys., 118, 2015, 075101.
Rudderham, C., Jesse, M., Analysis of simple scattering models on the thermoelectric performance of analytical electron dispersions. J. Appl. Phys., 127, 2020, 065105.
Kuroki, K., Arita, R., Pudding Mold Band drives large thermopower in NaxCoO2. J. Phys. Soc. Japan, 76, 2007, 083707.
Usui, H., Suzuki, K., Kuroki, K., Nakano, S., Kudo, K., Nohara, M., Large Seebeck effect in electron-doped FeAs2 driven by a quasi-one-dimensional pudding-mold-type band. Phys. Rev. B, 88, 2013, 075140.
Wang, X.G., Wang, L., Liu, J., Peng, L.M., Camel-back band-induced power factor enhancement of thermoelectric lead-tellurium from Boltzmann transport calculations. Appl. Phys. Lett., 104(13), 2014, 132106.
Rudderham, C., Maassen, J., Ab initio thermoelectric calculations of ring-shaped bands in two-dimensional Bi2Te3, Bi2Se3, and Sb2Te3: Comparison of scattering approximations. Phys. Rev. B, 103, 2021, 165406.
Mecholsky, N.A., Resca, L., Pegg, I.L., Fornari, M., Theory of band warping and its effects on thermoelectronic transport properties. Phys. Rev. B, 2014, 155131.
Usui, H., Kuroki, K., Enhanced power factor and reduced lorenz number in the Wiedemann-Franz law due to pudding mold type band structure. J. Appl. Phys., 121, 2017, 165101.
Isaacs, E.B., Wolverton, C., Remarkable thermoelectric performance in BaPdS2 via pudding-mold band structure, band convergence, and ultralow lattice thermal conductivity. Phys. Rev. Mater., 3, 2019, 015403.
Wei, S., Wang, C., Fan, S., Gao, G., Strain tunable pudding-mold-type band structure and thermoelectric properties of SnP3 monolayer. J. Appl. Phys., 127, 2020, 155103.
Mahan, G., Figure of merit for thermoelectrics. J. Appl. Phys., 65, 1989, 1578.
Sofo, J.O., Mahan, G.D., Optimum band gap of a thermoelectric material. Phys. Rev. B, 49, 1994, 4565.
Hasdeo, E.H., Krisna, L.P.A., Hanna, M.Y., Gunara, B.E., Hung, N.T., Nugraha, A.R.T., Optimal band gap for improved thermoelectric performance of two dimensional Dirac materials. J. Appl. Phys., 126, 2019, 035109.
Chasmar, R.P., Stratton, R., The thermoelectric figure of merit and its relation to thermoelectric generators. J. Electron. Control 7 (1959), 52–72.
Hicks, L.D., Dresselhaus, M.S., Effect of quantum-well structures on the thermoelectric figure of merit. Phys. Rev. B, 47, 1993, 12727.
Hicks, L.D., Harman, T.C., Sun, X., Dresselhaus, M.S., Experimental study of the effect of quantum-well structures on the thermoelectric figure of merit. Phys. Rev. B, 53(16), 1996, R10493.
Heremans, J.P., Dresselhaus, M.S., Bell, L.E., Morelli, D.T., When thermoelectrics reached the nanoscale. Nat. Nanotechnol. 8 (2013), 471–473.
Hung, N.T., Hasdeo, E.H., Nugraha, A.R.T., Dresselhaus, M.S., Saito, R., Quantum effects in the thermoelectric power factor of low-dimensional semiconductors. Phys. Rev. Lett., 117, 2016, 036602.
Giannozzi, P., Andreussi, O., Brumme, T., Bunau, O., Buongiorno Nardelli, M., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Cococcioni, M., Colonna, N., Carnimeo, I., Dal Corso, A., de Gironcoli, S., Delugas, P., DiStasio, R.A., Ferretti, A., Floris, A., Fratesi, G., Fugallo, G., Gebauer, R., Gerstmann, U., Giustino, F., Gorni, T., Jia, J., Kawamura, M., Ko, H.-Y., Kokalj, A., Küçükbenli, E., Lazzeri, M., Marsili, M., Marzari, N., Mauri, F., Nguyen, N.L., Nguyen, H.-V., Otero-de-la-Roza, A., Paulatto, L., Poncé, S., Rocca, D., Sabatini, R., Santra, B., Schlipf, M., Seitsonen, A.P., Smogunov, A., Timrov, I., Thonhauser, T., Umari, P., Vast, N., Wu, X., Baroni, S., Advanced capabilities for materials modelling with Quantum ESPRESSO. J. Phys. Condens. Matter, 29, 2017, 465901.
Madsen, G.K.H., Carrete, J., Verstraete, M.J., BoltzTraP2, A program for interpolating band structures and calculating semi-classical transport coefficients. Comput. Phys. Comm. 231 (2018), 140–145.
Python codes for obtaining all the results from this paper are available at http://github.com/jyestama/PuddingTE.
N. Ashcroft, D. Mermin, Solid State Physics, Harcourt, Orlando, 1976.
Hung, N.T., Nugraha, A.R.T., Saito, R., Two-dimensional InSe as a potential thermoelectric material. Appl. Phys. Lett., 111(9), 2017, 092107.
Singh, D.J., Doping-dependent thermopower of PbTe from boltzmann transport calculations. Phys. Rev. B, 81, 2010, 195217.
Virtanen, P., Gommers, R., Oliphant, T.E., Haberland, M., Reddy, T., Cournapeau, D., Burovski, E., Peterson, P., Weckesser, W., Bright, J., van der Walt, S.J., Brett, M., Wilson, J., Millman, K.J., Mayorov, N., Nelson, A.R.J., Jones, E., Kern, R., Larson, E., Carey, C.J., Polat, İ., Feng, Y., Moore, E.W., VanderPlas, J., Laxalde, D., Perktold, J., Cimrman, R., Henriksen, I., Quintero, E.A., Harris, C.R., Archibald, A.M., Ribeiro, A.H., Pedregosa, F., van Mulbregt, P., SciPy 1.0 Contributors, Scipy 1.0: Fundamental algorithms for scientific computing in Python. Nature Methods 17 (2020), 261–272.
Usui, H., Kuroki, K., Nakano, S., Kudo, K., Nohara, M., Pudding-mold-type band as an origin of the large seebeck coefficient coexisting with metallic conductivity in carrier-doped FeAs2 and PtSe2. J. Electron. Mater., 43, 2014.
Curtarolo, S., Setyawan, W., Hart, G.L., Jahnatek, M., Chepulskii, R.V., Taylor, R.H., Wang, S., Xue, J., Yang, K., Levy, O., Mehl, M.J., Stokes, H.T., Demchenko, D.O., Morgan, D., AFLOW: AN automatic framework for high-throughput materials discovery. Comput. Mater. Sci. 58 (2012), 218–226.
Curtarolo, S., Setyawan, W., Wang, S., Xue, J., Yang, K., Taylor, R.H., Nelson, L.J., Hart, G.L., Sanvito, S., Buongiorno-Nardelli, M., Mingo, N., Levy, O., AFLOWLIB.ORG: A Distributed materials properties repository from high-throughput ab initio calculations. Comput. Mater. Sci. 58 (2012), 227–235.
Li, J., Chen, Z., Zhang, X., Sun, Y., Yang, J., Pei, Y., Electronic origin of the high thermoelectric performance of GeTe among the p-type group IV monotellurides. NPG Asia Mater., 9, 2017, e353.
Hinterleitner, B., Knapp, I., Poneder, M., Shi, Y., Müller, H., Eguchi, G., Eisenmenger-Sittner, C., Stöger-Pollach, M., Kakefuda, Y., Kawamoto, N., Guo, Q., Baba, T., Mori, T., Ullah, S., Chen, X.-Q., Bauer, E., Thermoelectric performance of a metastable thin-film Heusler alloy. Nature 576 (2019), 85–90.
