Journal of Research on Many-body Systems

Journal of Research on Many-body Systems

The Theoretical Study of the Effect of Number of Substitution of Si and Ge in Bowl C20 on the Thermoelectric Properties

Document Type : Full length research Paper

Authors
Farrokh Roya Nikmaram 1
Maryam Gholizadeh Arashti 2
1 Department of Chemistry, Faculty of Science,Yadegar-e-Imam Khomeini (RAH) Shahr-e-Rey Branch, Islamic Azad University, Tehran, Iran
2 Department of Physic, Faculty of Science, Yadegar-e-Imam Khomeini (RAH) Shahr-e- Rey Branch, Islamic Azad University, Tehran, Iran
10.22055/jrmbs.2020.15922
Abstract
Today there is a heightened interest in the field of theoretical study of thermoelectric properties due to widespread application of thermoelectric materials. In this research, the Seebeck coefficient (S) and Merit Factor (Z) are calculated for C20-nGen and C20-nSin (n=1-5) bowl structures and the most suitable thermoelectric systems are selected. The quantum calculations are done at the level of LSDA/6-31G of Density Functional Theory (DFT). As the temperature increases from 200k to 400k, the seebeck coefficients of these structures decrease for p-type semiconductors and increase for n-type semiconductors. The maximum values of merit factor are achieved for C19Ge1   equal to 1.78at 278k and for C17Si3 equal to 1.03 at 400k. Therefore, the structures of p-type of C19Ge1 and n-type of C17Si3 with more temperature difference are selected as the best thermoelectric systems. The structures of C20-nGen with n=1,2,5 as the both n-type and p-type semiconductors and C20-nSin with n=3 for n-type and also n=1,3 for p-type have Z>1 and are suitable for thermoelectric systems.
Keywords
Bowl Fullerene
Si
Ge
Quantum Calculations
Thermoelectric Properties
Subjects
[1] M. Zare Jafar Abadi, H. Ramin, R. Hoseini Abardeh, Optimization of Segmented Thermoelectric Generator and Calculation of Performance, AmirKabir Journal of Mechanical Engineering 45 (2013) 83-91. DOI: 10.22060/MEJ.2013.8
[2] B.C. Sales, D. Mandrus, R.K. Williams, Filled Skutterudite Antimonides: A New Class of Thermoelectric Materials, Science 72 (1996)
https://doi.org/10.1126/science.272.5266.1325
[3] B.X. Chen, J.H. Xu, C. Uher, D.T. Morelli. G.P. Meisner, J.P. Fleurial, T. Caillat, A. Borshchebskyet, Low- temperature transport properties of the filled skutterudites CeFe4−x Cox Sb12S, Physical Review B 55 (1997) 1476. https://doi.org/10.1103/PhysRevB.55.1476
[4] M. Lee, L. Viciu, L. Li, Y. Wang, M.L. Foo, S. Watauchi, R.A. Pascal, R.J. Cava, N.P. Ong, Large enhancement of the thermopower in NaxCoO2 at high Na doping, Nature Materials 5 (2006) 537–540. https://doi.org/10.1038/nmat1669 
[5] Y. Wang, N.S. Rogado, R.J. Cava, N.P. Ong,  Spin entropy as the likely source of enhanced thermopower in Na(x)Co2O4, Nature 423 (2003) 425-428. https://doi.org/10.1038/nature01639
 [6] J.W.G. Bos, H.W. Zandbergen, M.H. Lee, N.P. Ong, R.J. Cava, Structures and thermoelectric properties of the infinitely adaptive series (Bi2)m(Bi2Te3)n, Physical Review B 75 (2007) 195203. https://doi.org/10.1103/PhysRevB.75.195203
[7] R.T. Littleton, T.M. Tritt, C.R. Feger, J. Kolis, M.L. Wilson, M. Marone, Effect of Ti substitution on the thermoelectric properties of the pentatelluride materials M1−xTi xTe5  (M=Hf, Zr), Journal of Applied Physics Letters 72 (1998) 2056-2058.
 https://doi.org/10.1063/1.121406
[8] A. Saramat, G. Svensson, A.E.C. Palmqvist, C. Stiewe, E. Mueller, D. Platzek, S.G. Williams, D.M. Rove, J.D. Bryan, G.D. Stucky, Large thermoelectric figure of merit at high temperature in Czochralski-grown clathrate Ba8Ga16Ge30, Journal of Applied Physics 99 (2006) 023708.
https://doi.org/10.1063/1.2163979
[9] S.H. Yang, T.J. Zhu, T. Sun, J. He, S.N. Zhang, X.B. Zhao, Nanostructures in high-performance (GeTe)(x)(AgSbTe(2))(100-x) thermoelectric materials, Nanotechnology 19 (2008) 245707. DOI: 10.1088/0957-4484/19/24/245707
[10] h. Khalatbari  Impact of increasing the number of molecules in thermopower properties of C20 molecule,Journal of Research on Many-body Systems 8 (2018)97-103. https://dx.doi.org/10.22055/jrmbs.2018.13938
[11] F. Lin, E. Srensen, C. Kallin, A.J. Berlinsky, C20, the Smallest Fullerene, Handbook of Nanophysics: Clusters and Fullerenes, Taylor & Francis Publisher, CRC Press, (2009).
[12] M. Alcamí, G. Sánchez, S. Díaz-Tendero, Y.Wang, F. Martín, Structural patterns in fullerenes showing adjacent pentagons: C20 to C72, Journal of nanoscience and nanotechnology 7(2007) 1329-1338.https://doi.org/10.1166/jnn.2007.311
[13] Y. Lei, H. Zhou, Structure and thermoelectric performance of Ti-filled and Te-doped skutterudite TixCo4Sb11.5Te0.5 bulks fabricated by combination of microwave synthesis and spark plasma sintering,  Materials Letters 233 (2018) 166-169. https://doi.org/10.1016/j.matlet.2018.08.157
[14] M. Scharber, D. M€uhlbacher, M. Koppe, P. Denk, C. Waldauf, A.J. Heeger, C.J. Brabec, Design Rules for Donor Bulk Heterojunction Solar Cells-Towards 10% Energy-Conversion Efficiency, Advanced Materials 18 (2006) 789-794. https://doi.org/10.1002/adma.200501717
[15] H. Liu, H. Ma, T. Su, Y. Zhang, High-thermoelectric performance of TiO2-X fabricated under high pressure at high temperatures, Journal of Materiomics 3 (2017) 286-292. https://doi.org/10.1016/j.jmat.2017.06.002
[16] D. Nozaki, H. Sevençli, W. Li, R. Gutiérrez, G. Cuniberti, Engineering the figure of merit and thermo power in single-molecule devices connected to semiconducting electrodes,Phys. Rev.B 81 (2010)235406. https://doi.org/10.1103/PhysRevB.81.235406
 
[17] T.M. Tritt, Encyclopedia of Materials: Science and Technology, Thermoelectric Materials: Principles, Structure, Properties, and Applications, Elsevier Science Ltd, (2002).
[18] L. Wang, C. Pan, A. Liang, X. Zhou, W. Zhou, T. Wan, The effect of the backbone structure on the thermoelectric properties of donor–acceptor conjugated polymers, Polym. Chem 8 (2017) 4644-4650. https://doi.org/10.1039/C7PY01005B
[19] H. Rahnama Ali Abad, S. Ramezani, The optoelectronic and thermoelectric spectrums of DyMnO3 by DFT, The Journal of Quantum Chemistry And Spectroscopy 5 (2015) 25-34.
[20] F. Wu, W. Wang, X. Hu, M. Tang, Thermoelectric properties of I-doped n-type Bi2Te3-based material prepared by hydrothermal and subsequent hot pressing, Progress in Natural Science: Materials International 27 (2017) 203-207.
https://doi.org/10.1016/j.pnsc.2017.02.009
[21] M. Salim, SH Sharifi, SJ Hashemifar, Quantum mechanical computation of structural, electronic, and thermoelectric properties of AgSbSe2,  Iranian Journal of Physics Research 15 (2015) 97-104.
[22] K. F. Liu, S. Q. Xia, Recent progresses on thermoelectric Zintl phases: Structures, materials and optimization, Journal of Solid State Chemistry 270 (2019) 252-264. https://doi.org/10.1016/j.jssc.2018.11.030
[23] C. Godart, A.P. Gonçalves, E.B. Lopes, B. Villeroy, Role of Structures on Thermal Conductivity in Thermoelectric Materials, Properties and Applications of Thermoelectric Materials, NATO Science for Peace and Security Series B: Physics and Biophysics book series (NAPSB), (2008). https://doi.org/10.1007/978-90-481-2892-1_2
[24] A. Bensmain, H. Tayoub, B. Zebntout, Z. Benamara, Investigation of Performance Silicon Heterojunction Solar Cells Using a-Si: H or a- SiC: H at Emitter Layer Through AMPS-1D Simulations, Sensors & Transducers 27 (2014) 82-86.
[25] N. Memarian, M.K. Omrani, M. Minbashi, Improving the heterojunction silicon solar cell efficiency by using GaP intrinsic layer, Journal of Research on Many-body Systems 7 (2017) 103-112. https://dx.doi.org/10.22055/jrmbs.2017.18151.1203
[26] A. Nozariasbmarz, A. Agarwal, Z.A. Coutant, Thermoelectric silicides: A review, Japanese Journal of Applied Physics 56 (2017)05DA04. DOI: 10.7567/JJAP.56.05DA04
[27] M. Thesberg, H. Kosina, N. Neophytou, On the Lorenz number of multiband materials, Phys. Rev. B 95 (2017) 125206 . https://doi.org/10.1103/PhysRevB.95.125206
[28] A.F. Ioffe, L.S. Stil'bans, E.K. Iordanishvili, T. S. Stavitskaya, A. Gelbtuch, Semiconductor Thermoelements and Thermoelectric Cooling, Physics Today 12 (1959) 42.
 https://doi.org/10.1063/1.3060810
[29] S. Shimizu, J. Shiogai, N. Takemori, S. Sakai, H. Ikeda, R. Arita, T. Nojima, A. Tsukazaki, Y.Iwasa, Giant thermoelectric power factor in ultrathin FeSe superconductor, Nature Communications 10 (2019) 825.
[30] X. Hu, P. Jood, M. Ohta, Power generation from nanostructured PbTe-based thermoelectrics: comprehensive development from materials to modules, Energy Environ. Sci 9 (2016) 517-529. https://doi.org/10.1039/C5EE02979A 
[31] S. Li, X. Li, Z. Ren, Q. Zhang, Recent progress towards high performance of tin chalcogenide thermoelectric materials, Journal of Materials Chemistry.A6 (2018)2432-2448. https://doi.org/10.1039/C7TA09941J  
[32] L.D. Hicks, M.S. Dresselhaus, Thermoelectric figure of merit of a one-dimensional conductor, Physical Review B 47 (1993) 16631. https://doi.org/10.1103/PhysRevB.47.16631
[33] R. Venkatasubramanian, E. Siivola, T. Colpitts, B. O’Quinn, Thin-film thermoelectric devices with high room-temperature figures of merit, Nature 413 (2001) 597-602. https://doi.org/10.1038/35098012
[34] D. Vashaee, A. Shakouri, Electronic and thermoelectric transport in semiconductor and metallic superlattices, Journal of Applied Physics 95 (2004)1233.  
https://doi.org/10.1063/1.1635992
[35] G. Zeng, X. Fan, C. LaBounty, E. Croke, Y. Zhang, J. Christofferson, D. Vashaee, A. Shakouri, J.E. Bowers, Thermal Nanosystems and Nanomaterials, MRS Proc, (2003). https://doi.org/10.1007/978-1-4419-9278-9_9
[36] S. Tada, Y. Isoda, H. Udono, H. Fujiu, S. Kumagai, Y. Shinohara, Thermoelectric Properties of p-Type Mg2Si0.25Sn0.75 Doped with Sodium Acetate and Metallic Sodium, J. Electron. Mater 43 (2014)1580. https://doi.org/10.1007/s11664-013-2797-3
[37] M.M. Wienk, M. Turbiez, J. Gilot, R.A.J.Janssen, Narrow- Bandgap Diketo-pyrrolopyrrole Polymer Solar Cells: The Effect of Processing on the Performance. Advanced Materials 20 (2008) 2556-2560. https://doi.org/10.1002/adma.200800456
[38] S.H. Vosko, L. Wilk, M. Nusair, Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis, Canadian J. Phys 58 (1980) 1200-1211. https://doi.org/10.1139/p80-159
[39] H. Aryani Mohamadieh, M.A. Ghazee, M. Izadi Fard, Study of magnetic and electronic properties of NdMnO3 manganite using LSDA and LSDA+U approximations, Journal of Research on Many-body Systems 3 (2013) 25-37.
[40] M. Dadsetani, R. Momeni Feili, A. Beiranvand, Electronic and optical properties of Cu2-II-IV-VI4(II=Zn, Cd; IV=Ge, Sn; VI=S, Se, Te) quaternary chalcogenides using GGA and mBJ-GGA approximations, Journal of Research on Many-body Systems 3 (2013) 9-24.
[41] H. Salehi, A. Abdollahi, Calculation of electronic and optical properties of Na2S in the orthorombic phase, Journal of Research on Many-body Systems 7 (2017)145-152. https://dx.doi.org/10.22055/jrmbs.2017.13023       
[42] M. Qasemnazhand, F. Marsusi, Theoretical Study of Opto-Electronic properties of Silafulleranes Using Density Functional Theory, Journal of Research on Many-body Systems 7 15 (2017) 77-87. https://dx.doi.org/10.22055/jrmbs.2017.13328
[43] S.M. Sze, Kwok K. Ng, Physics of Semiconductor Devices, John wiley and Sons,(2007).
DOI: 10.1002/0470068329
[44] F.R. Nikmaram, M. Gholizadeh Arashti, S. Ketabi, Study of the Electronic Properties of C20-nSin and C20-nGen (n=1-5) nano structures by the approach of Density Functional Theory, Journal of Research on Many-body Systems 8 19 (2018) 206-217. https://dx.doi.org/10.22055/jrmbs.2018.13969
[45] J. W. Precker, Experimental estimation of the band gap in silicon and germanium from the temperature–voltage curve of diode thermometers, American Journal of Physics 70 (2002)1150-1153.
https://doi.org/10.1119/1.1512658
[46] K.P. Pipe, R.J. Ram, A. Shakouri, Bias-dependent Peltier coefficient and internal cooling in bipolar devices, Physical Review B 66 (2002) 125316. https://doi.org/10.1103/PhysRevB.66.125316
[47] M. Lundstrom, Fundamentals of carrier transport, Cambridge University Press, (2000). https://doi.org/10.1017/CBO9780511618611

  • Receive Date 22 June 2019
  • Revise Date 08 September 2020
  • Accept Date 21 September 2020