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| DC 欄位 | 值 | 語言 |
|---|---|---|
| dc.contributor.advisor | 周美吟(Mei-Yin Chou) | |
| dc.contributor.author | Tee Wei Shen | en |
| dc.contributor.author | 鄭偉勝 | zh_TW |
| dc.date.accessioned | 2021-06-17T01:31:20Z | - |
| dc.date.available | 2022-09-01 | |
| dc.date.copyright | 2020-09-16 | |
| dc.date.issued | 2020 | |
| dc.date.submitted | 2020-08-19 | |
| dc.identifier.citation | [1] Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Computational Materials Science, 6(1):15 – 50, 1996. [2] S. Ahmad, S. Mahanti, K. Hoang, and M. Kanatzidis. Ab initio studies of the electronic structure of defects in pbte. Physical Review B, 74(15):155205, 2006. [3] N. Ashcroft and N. Mermin. Solid State Physics. Saunders College Publishing, Fort Worth, 1976. [4] R. F. W. Bader. Atoms in molecules : a quantum theory. The International series of monographs on chemistry ; 22. Clarendon Press, Oxford. [5] J.-H. Bahk and A. Shakouri. Electron Transport Engineering by Nanostructures for Efficient Thermoelectrics, pages 41–92. 01 2014. [6] X. Biquard, M. Krbal, A. V. Kolobov, P. Fons, R. E. Simpson, B. Hyot, B. Andre, J. Tominaga, and T. Uruga. Effect of doping on global and local order in crystalline gete. Applied Physics Letters, 98(23):231907, 2011. [7] P. E. Blochl. Projector augmented-wave method. Phys. Rev. B, 50:17953–17979, Dec 1994. [8] H. B. Callen. Thermodynamics and an introduction to thermostatistics;2nd ed. Wiley,New York, NY, 1985. [9] A. Cantarero and F. X. Alvarez. Thermoelectric Effects: Semiclassical and Quantum Approaches from the Boltzmann Transport Equation, pages 1–39. 10 2014. [10] D. J. Chadi and M. L. Cohen. Special points in the brillouin zone. Physical Review B, 8(12):5747, 1973. [11] T. Chattopadhyay, J. X. Boucherle, and H. G. vonSchnering. Neutron diffraction study on the structural phase transition in GeTe. Journal of Physics C: Solid State Physics, 20(10):1431–1440, apr 1987. [12] I.-N. Chen, C.-W. Chong, D. P. Wong, L.-M. Lyu, W.-L. Chien, R. Anbalagan, M. Aminzare, Y.-F. Chen, L.-C. Chen, and K.-H. Chen. Improving the thermoelectric performance of metastable rock-salt gete-rich ge–sb–te thin films through tuning of grain orientation and vacancies. physica status solidi (a), 213(12):3122–3129, 2016. [13] J. L. Da Silva, A. Walsh, and H. Lee. Insights into the structure of the stable and metastable (gete) m (sb 2 te 3) n compounds. Physical Review B, 78(22):224111, 2008. [14] J. L. Da Silva, A. Walsh, S.-H. Wei, and H. Lee. Atomistic origins of the phase transition mechanism in ge 2 sb 2 te 5. Journal of applied physics, 106(11):113509, 2009. [15] O. Delaire, J. Ma, K. Marty, A. F. May, M. A. McGuire, M.-H. Du, D. J. Singh, A. Podlesnyak, G. Ehlers, M. Lumsden, et al. Giant anharmonic phonon scattering in pbte. Nature materials, 10(8):614–619, 2011. [16] Y. Demirel. Nonequilibrium Thermodynamics: Transport and Rate Processes in Physical, Chemical and Biological Systems: Third Edition. Elsevier B.V., Jan. 2014. [17] M. T. Dove. Introduction to Lattice Dynamics. Cambridge Topics in Mineral Physics and Chemistry. Cambridge University Press, 1993. [18] A. H. Edwards, A. C. Pineda, P. A. Schultz, M. G. Martin, A. P. Thompson, H. P. Hjalmarson, and C. J. Umrigar. Electronic structure of intrinsic defects in crystalline germanium telluride. Phys. Rev. B, 73:045210, Jan 2006. [19] P. Fons, A. V. Kolobov, M. Krbal, J. Tominaga, K. S. Andrikopoulos, S. N. Yannopoulos, G. A. Voyiatzis, and T. Uruga. Phase transition in crystalline gete: Pitfalls of averaging effects. Phys. Rev. B, 82:155209, Oct 2010. [20] R. Freer and A. V. Powell. Realising the potential of thermoelectric technology: a roadmap. J. Mater. Chem. C, 8:441–463, 2020. [21] C. Freysoldt, B. Grabowski, T. Hickel, J. Neugebauer, G. Kresse, A. Janotti, and C. G. Van de Walle. First-principles calculations for point defects in solids. Rev. Mod. Phys., 86:253–305, Mar 2014. [22] J. He, Y. Xia, S. Naghavi, V. Ozolins, and C. Wolverton. Designing chemical analogs to pbte with intrinsic high band degeneracy and low lattice thermal conductivity. Nature Communications, 10(1), Dec. 2019. [23] G. Henkelman, A. Arnaldsson, and H. Jónsson. A fast and robust algorithm for bader decomposition of charge density. Computational Materials Science, 36(3): 354 – 360, 2006. [24] J. P. Heremans, V. Jovovic, E. S. Toberer, A. Saramat, K. Kurosaki, A. Charoenphakdee, S. Yamanaka, and G. J. Snyder. Enhancement of thermoelectric efficiency in pbte by distortion of the electronic density of states. Science, 321(5888):554–557, 2008. [25] K. Hoang, S. D. Mahanti, and M. G. Kanatzidis. Impurity clustering and impurityinduced bands in pbte-, snte-, and gete-based bulk thermoelectrics. Phys. Rev. B, 81:115106, Mar 2010. [26] P. Hohenberg and W. Kohn. Inhomogeneous electron gas. Phys. Rev., 136:B864–B871, Nov 1964. [27] M. Hong, Z.-G. Chen, L. Yang, Y.-C. Zou, M. S. Dargusch, H. Wang, and J. Zou. Realizing zt of 2.3 in ge1-x-ysbxinyte via reducing the phase-transition temperature and introducing resonant energy doping. Advanced Materials, 30(11):1705942, 2018. [28] K. F. Hsu, S. Loo, F. Guo, W. Chen, J. S. Dyck, C. Uher, T. Hogan, E. Polychroniadis, and M. G. Kanatzidis. Cubic agpbmsbte2+m: bulk thermoelectric materials with high figure of merit. Science, 303(5659):818–821, 2004. [29] K. Huang. Statistical Mechanics. John Wiley Sons, 2 edition, 1987. [30] C. M. Jaworski, J. Tobola, E. Levin, K. Schmidt-Rohr, and J. P. Heremans. Antimony as an amphoteric dopant in lead telluride. Physical Review B, 80(12):125208, 2009. [31] Y. Jin, Y. Xiao, D. Wang, Z. Huang, Y. Qiu, and L.-D. Zhao. Realizing high thermoelectric performance in gete through optimizing ge vacancies and manipulating ge precipitates. ACS Applied Energy Materials, 2(10):7594–7601, 2019. [32] K. A. Khachaturyan. Electronic mechanism of orthorhombic phase formation in some aivbvi semiconductors. Phys. Rev. B, 36:4222–4233, Sep 1987. [33] L. G. Khvostantsev, V. A. Sidorov, L. E. Shelimova, and N. Kh. Abrikosov. Phase transitions in gete at hydrostatic pressure up to 9.3 gpa. physica status solidi (a), 74(1):185–192, 1982. [34] C. Kittel. Introduction to Solid State Physics. Wiley, 8 edition, 2004. [35] A. V. Kolobov, P. Fons, A. I. Frenkel, A. L. Ankudinov, J. Tominaga, and T. Uruga. Understanding the phase-change mechanism of rewritable optical media. Nature materials, 3(10):703–708, 2004. [36] A. V. Kolobov and J. Tominaga. Chalcogenides: metastability and phase change phenomena, volume 164. Springer Science Business Media, 2012. [37] G. Kresse and J. Furthmuller. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B, 54:11169–11186, Oct 1996. [38] G. Kresse and J. Hafner. Ab initio molecular dynamics for liquid metals. Phys. Rev. B, 47:558–561, Jan 1993. [39] G. Kresse and J. Hafner. Ab initio molecular-dynamics simulation of the liquidmetal– amorphous-semiconductor transition in germanium. Phys. Rev. B, 49:14251– 14269, May 1994. [40] G. Kresse and D. Joubert. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B, 59:1758–1775, Jan 1999. [41] W. Ku, T. Berlijn, and C.-C. Lee. Unfolding first-principles band structures. Phys. Rev. Lett., 104:216401, May 2010. [42] C.-C. Lee, Y. Yamada-Takamura, and T. Ozaki. Unfolding method for firstprinciples LCAO electronic structure calculations. Journal of Physics: Condensed Matter, 25(34):345501, aug 2013. [43] M.-S. Lee and S. D. Mahanti. Validity of the rigid band approximation in the study of the thermopower of narrow band gap semiconductors. Physical Review B, 85(16): 165149, 2012. [44] E. Levin. Effects of ge substitution in gete by ag or sb on the seebeck coefficient and carrier concentration derived from te 125 nmr. Physical Review B, 93(4):045209, 2016. [45] E. Levin, M. Besser, and R. Hanus. Journal of Applied Physics, 114(8):083713, 2013. [46] E. Levin, M. Besser, and R. Hanus. Electronic and thermal transport in gete: A versatile base for thermoelectric materials. Journal of Applied Physics, 114(8):083713, 2013. [47] J. Li, Z. Chen, X. Zhang, H. Yu, Z. Wu, H. Xie, Y. Chen, and Y. Pei. Simultaneous optimization of carrier concentration and alloy scattering for ultrahigh performance gete thermoelectrics. Advanced Science, 4(12):1700341, 2017. [48] J. Li, Y. Xie, C. Zhang, K. Ma, F. Liu, W. Ao, Y. Li, and C. Zhang. Stacking faultinduced minimized lattice thermal conductivity in the high-performance gete-based thermoelectric materials upon bi2te3 alloying. ACS applied materials interfaces, 11(22):20064–20072, 2019. [49] J. Li, X. Zhang, S. Lin, Z. Chen, and Y. Pei. Realizing the high thermoelectric performance of gete by sb-doping and se-alloying. Chemistry of Materials, 29(2): 605–611, 2017. [50] J. Li, X. Zhang, X. Wang, Z. Bu, L. Zheng, B. Zhou, F. Xiong, Y. Chen, and Y. Pei. High-performance gete thermoelectrics in both rhombohedral and cubic phases. Journal of the American Chemical Society, 140(47):16190–16197, 2018. [51] Z. Liu, J. Sun, J. Mao, H. Zhu, W. Ren, J. Zhou, Z. Wang, D. J. Singh, J. Sui, C.-W. Chu, et al. Phase-transition temperature suppression to achieve cubic gete and high thermoelectric performance by bi and mn codoping. Proceedings of the National Academy of Sciences, 115(21):5332–5337, 2018. [52] G. K. Madsen and D. J. Singh. Boltztrap. a code for calculating band-structure dependent quantities. Computer Physics Communications, 175(1):67 – 71, 2006. [53] R. M. Martin. Electronic Structure: Basic Theory and Practical Methods. Cambridge University Press, 2004. [54] T. Matsunaga, H. Morita, R. Kojima, N. Yamada, K. Kifune, Y. Kubota, Y. Tabata, J.-J. Kim, M. Kobata, E. Ikenaga, et al. Structural characteristics of gete-rich gete–sb 2 te 3 pseudobinary metastable crystals. Journal of Applied Physics, 103(9):093511, 2008. [55] T. Matsunaga and N. Yamada. Structural investigation of gesb 2 te 4: A high-speed phase-change material. Physical Review B, 69(10):104111, 2004. [56] A. J. H. McGaughey, A. Jain, H.-Y. Kim, and B. Fu. Phonon properties and thermal conductivity from first principles, lattice dynamics, and the boltzmann transport equation. Journal of Applied Physics, 125(1):011101, 2019. [57] P. V. C. Medeiros, S. Stafstrom, and J. Bjork. Effects of extrinsic and intrinsic perturbations on the electronic structure of graphene: Retaining an effective primitive cell band structure by band unfolding. Phys. Rev. B, 89:041407, Jan 2014. [58] P. V. C. Medeiros, S. S. Tsirkin, S. Stafstrom, and J. Bjork. Unfolding spinor wave functions and expectation values of general operators: Introducing the unfoldingdensity operator. Phys. Rev. B, 91:041116, Jan 2015. [59] H. J. Monkhorst and J. D. Pack. Special points for brillouin-zone integrations. Physical review B, 13(12):5188, 1976. [60] J. Moreno and J. M. Soler. Optimal meshes for integrals in real-and reciprocal-space unit cells. Physical Review B, 45(24):13891, 1992. [61] R. Nieminen. Supercell Methods for Defect Calculations, volume 104, pages 29–68. 11 2006. [62] T. Nonaka, G. Ohbayashi, Y. Toriumi, Y. Mori, and H. Hashimoto. Thin Solid Films, 370(1-2):258–261, 2000. [63] T. Nonaka, G. Ohbayashi, Y. Toriumi, Y. Mori, and H. Hashimoto. Crystal structure of gete and ge2sb2te5 meta-stable phase. Thin Solid Films, 370(1-2):258–261, 2000. [64] C. Okoye. Electronic and optical properties of snte and gete. Journal of Physics: Condensed Matter, 14(36):8625, 2002. [65] J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais. Atoms, molecules, solids, and surfaces: Applications o the generalized gradient approximation for exchange and correlation. Phys. Rev. B, 46:6671–6687, Sep 1992. the generalized gradient approximation for exchange and correlation. Phys. Rev. B, 46:6671–6687, Sep 1992. [66] J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais. Erratum: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. Phys. Rev. B, 48:4978–4978, Aug 1993. [67] S. Perumal, P. Bellare, U. S. Shenoy, U. V. Waghmare, and K. Biswas. Low thermal conductivity and high thermoelectric performance in sb and bi codoped gete: complementary effect of band convergence and nanostructuring. Chemistry of Materials, 29(24):10426–10435, 2017. [68] S. Perumal, S. Roychowdhury, and K. Biswas. High performance thermoelectric conductivity and high thermoelectric performance in sb and bi codoped gete: complementary effect of band convergence and nanostructuring. Chemistry of Materials, 29(24):10426–10435, 2017. 29(24):10426–10435, 2017. [69] S. Perumal, S. Roychowdhury, and K. Biswas. Reduction of thermal conductivity through nanostructuring enhances the thermoelectric figure of merit in ge 1- x bi x te. Inorganic Chemistry Frontiers, 3(1):125–132, 2016. [70] S. Perumal, S. Roychowdhury, D. S. Negi, R. Datta, and K. Biswas. High thermoelectric performance and enhanced mechanical stability of p-type ge1–x sb x te. Chemistry of Materials, 27(20):7171–7178, 2015. [71] V. Popescu and A. Zunger. Extracting e versus ?k effective band structure from supercell calculations on alloys and impurities. Phys. Rev. B, 85:085201, Feb 2012. [72] Y. Qiu, Y. Jin, D. Wang, M. Guan, W. He, S. Peng, R. Liu, X. Gao, and L.-D. Zhao. Realizing high thermoelectric performance in gete through decreasing the phase transition temperature via entropy engineering. Journal of Materials Chemistry A, 7(46): 26393–26401, 2019. [73] K. Rabe and J. Joannopoulos. Structural properties of gete at t= 0. Physical Review B, 36(6):3319, 1987. [74] K. Rabe and J. Joannopoulos. Theory of the structural phase transition of gete. Physical review. B, Condensed matter, 36(12):6631—6639, October 1987. [75] J. Y. Raty, V. Godlevsky, P. Ghosez, C. Bichara, J. P. Gaspard, and J. R. Chelikowsky. Evidence of a reentrant peierls distortion in liquid gete. Phys. Rev. Lett., 85:1950– 1953, Aug 2000. [76] J. Rogel-Salazar. Statistical mechanics, 3rd edn., by r.k. pathria and p.d. beale. Contemporary Physics - CONTEMP PHYS, 52:619–620, 11 2011. [77] S. Roychowdhury, M. Samanta, S. Perumal, and K. Biswas. Chemistry of Materials, 30(17):5799–5813, 2018. [78] J. R. Salvador, J. Yang, X. Shi, H. Wang, and A. Wereszczak. Transport and mechanical property evaluation of (agsbte) 1- x (gete) x (x= 0.80, 0.82, 0.85, 0.87, 0.90). Journal of Solid State Chemistry, 182(8):2088–2095, 2009. [79] E. Sanville, S. D. Kenny, R. Smith, and G. Henkelman. Improved grid-based algorithm for bader charge allocation. Journal of computational chemistry, 28(5):899– 908, 2007. [80] K. Siegert, F. Lange, E. Sittner, H. Volker, C. Schlockermann, T. Siegrist, and M. Wuttig. Impact of vacancy ordering on thermal transport in crystalline phasechange materials. Reports on Progress in Physics, 78(1):013001, 2014. [81] G. Srivastava. The Physics of Phonons. Taylor Francis, 1990. [82] E. A. Stern. Rigid-band model of alloys. Phys. Rev., 157:544–551, May 1967. [83] Y. Takagiwa, Y. Pei, G. Pomrehn, and G. Jeffrey Snyder. Validity of rigid band approximation of pbte thermoelectric materials. Apl Materials, 1(1):011101, 2013. [84] W. Tang, E. Sanville, and G. Henkelman. A grid-based bader analysis algorithm without lattice bias. Journal of Physics: Condensed Matter, 21(8):084204, jan 2009. [85] A. Togo and I. Tanaka. First principles phonon calculations in materials science. Scr. Mater., 108:1–5, Nov 2015. [86] C. G. Van de Walle and J. Neugebauer. First-principles calculations for defects and impurities: Applications to iii-nitrides. Journal of applied physics, 95(8):3851–3879, 2004. [87] D. Wallace. Thermodynamics of Crystals. Dover books on physics. Dover Publications, 1998. [88] U. D. Wdowik, K. Parlinski, S. Rols, and T. Chatterji. Phys. Rev. B, 89:224306, Jun 2014. [89] P.-C. Wei, C.-X. Cai, C.-R. Hsing, C.-M. Wei, S.-H. Yu, H.-J. Wu, C.-L. Chen, D.- H. Wei, D.-L. Nguyen, M. M. Chou, et al. Enhancing thermoelectric performance by fermi level tuning and thermal conductivity degradation in (ge1-xbix) te crystals. Scientific reports, 9(1):1–6, 2019. [90] P. Wisesa, K. A. McGill, and T. Mueller. Efficient generation of generalized monkhorst-pack grids through the use of informatics. Physical Review B, 93(15): 155109, 2016. [91] D. P. Wong, M. Aminzare, T.-L. Chou, C.-S. Pang, Y.-R. Liu, T.-H. Shen, B. K. Chang, H.-T. Lien, S.-T. Chang, C.-H. Chien, et al. Origin of band modulation in gete-rich ge–sb–te thin film. ACS Applied Electronic Materials, 1(12):2619–2625, 2019. [92] D. Wu, L.-D. Zhao, S. Hao, Q. Jiang, F. Zheng, J. W. Doak, H. Wu, H. Chi, Y. Gelbstein, C. Uher, et al. Origin of the high performance in gete-based thermoelectric materials upon bi2te3 doping. Journal of the American Chemical Society, 136(32): 11412–11419, 2014. [93] Y. Xia and M. K. Y. Chan. Applied Physics Letters, 113(19):193902, 2018. [94] G. Xing, J. Sun, Y. Li, X. Fan, W. Zheng, and D. J. Singh. Electronic fitness function for screening semiconductors as thermoelectric materials. Phys. Rev. Materials, 1:065405, Nov 2017. [95] G. Xing, J. Sun, Y. Li, X. Fan, W. Zheng, and D. J. Singh. Thermoelectric properties of p-type cubic and rhombohedral gete. Journal of Applied Physics, 123(19):195105, 2018. [96] N. Yamada and T. Matsunaga. Structure of laser-crystallized ge2sb2+xte5 sputtered thin films for use in optical memory. Journal of Applied Physics, 88(12):7020–7028, 2000. [97] S. H. Yang, T. Zhu, T. Sun, J. He, S. Zhang, and X. Zhao. Nanostructures in high-performance (gete)x(agsbte2)100-x thermoelectric materials. Nanotechnology, 19(24):245707, 2008. [98] M. Yu and D. R. Trinkle. Accurate and efficient algorithm for bader charge integration. The Journal of Chemical Physics, 134(6):064111, 2011. [99] Z. Zheng, X. Su, R. Deng, C. Stoumpos, H. Xie, W. Liu, Y. Yan, S. Hao, C. Uher,C. Wolverton, et al. Rhombohedral to cubic conversion of gete via mnte alloying leads to ultralow thermal conductivity, electronic band convergence, and high thermoelectric performance. Journal of the American Chemical Society, 140(7):2673– 2686, 2018. | |
| dc.identifier.uri | http://tdr.lib.ntu.edu.tw/jspui/handle/123456789/67416 | - |
| dc.description.abstract | 能源議題是人類社會面對的一個重大課題，而現今的能源大部分取得自燃燒化石燃料，其中又有約 80% 的能量會以廢氣伴隨著廢熱的形式排到環境。熱電材料是一個能夠將熱能轉成電能的材料，有望收集那些原本不可回收的廢熱，所以被廣泛研究。
本論文利用第一原理研究碲化鍺 (GeTe) 這個熱電材料的晶格結構與電子結構。我們會著重於探討立方 (cubic) 碲化鍺，並以菱形 (rhombohedral) 碲化鍺為輔助，敘述碲化鍺的物理性質。我們會討論鍺空缺 (Ge vacancy)，銻取代 (Sb Substitution)，和鎢取代 (W Substitution) 對碲化鍺的影響。 | zh_TW |
| dc.description.abstract | The energy issue is a big topic in the human society. Most of our energy comes from fossil fuels. We burn those fossil fuels to support all kinds of human activities. However, around 80% of industrial waste heat is released as heated gas. Thermoelectric materials, believed to be the solution to energy issue, are solid-state energy converters converting waste heat into electrical power.
We use first-principles calculations to investigate the crystal structure and band structure of GeTe, which is a thermoelectric material. The cubic phase of GeTe will be mainly focused, while the rhombohedral phase is presented as a reference. We consider the cases with Ge vacancies, Sb substitution, and W substitution located on the Ge-sublattice. Then we will provide a theoretical analysis on how they affect the GeTe properties. | en |
| dc.description.provenance | Made available in DSpace on 2021-06-17T01:31:20Z (GMT). No. of bitstreams: 1 U0001-1608202000023300.pdf: 21330490 bytes, checksum: 35c3bc43347a88115d245138a9ed42d4 (MD5) Previous issue date: 2020 | en |
| dc.description.tableofcontents | 致謝 i 摘要 iii Abstract v Contents vii List of Figures xi List of Tables xvii Chapter 1 Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1.1 First-principles calculations . . . . . . . . . . . . . . . . . . . . . 1 1.2 Thermoelectric materials . . . . . . . . . . . . . . . . . . . . . . . 2 1.3 GeTe based material . . . . . . . . . . . . . . . . . . . . . . . . . . 3 Chapter 2 Theoretical Background . . . . . . . . . . . . . . . . . . . . . 5 2.1 Density Functional Theory . . . . . . . . . . . . . . . . . . . . . . . 5 2.2 Transport properties . . . . . . . . . . . . . . . . . . . . . . . .. . 7 2.2.1 Macroscopic view . . . . . . . . . . . . . . . . . . . . . . . . . .. 7 2.2.2 Microscopic view . . . . . . . . . . . . . . . . . . . . . . . . .. . 9 2.3 Phonon . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 12 2.4 Band unfolding . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15 2.5 Bader Charge Analysis . . . . . . . . . . . . . . . . . . . . . . . . . 19 2.6 Computational Details . . . . . . . . . . . . . . . . . . . . . . . . . 20 Chapter 3 Theoretical analysis of GST . . . . . . . . . . . . . . . . . . . 23 3.1 Structure of GeTe . . . . . . . . . . . . . . . . . . . . . . . . . . . 23 3.2 Phase stability . . . . . . . . . . . . . . . . . . . . . . . . . . . . 24 3.3 Energetics and phonon analysis of GeTe . . . . . . . . . . . . . . . . 28 3.4 Atomic relaxations around a single VGe or SSb in c-GeTe . . . . . . . 35 3.5 Atomic relaxations around a single VGe or SSb in r-GeTe . . . . . . . 40 3.6 Atomic configuration of coexisting VGe and SSb in GeTe . . . . . . . 43 3.6.1 Lattice distortion and energetics of VGe + SSb pair . . . . . . . . . 43 3.6.2 Superposition of VGe and SSb in GeTe . . . . . . . . . . . . . . . . 45 3.7 Atomic configuration of two VGe’s in GeTe . . . . . . . . . . . . . . 49 3.8 Energetics of defect formation . . . . . . . . . . . . . . . . . . . . 50 3.9 Bader charge analysis of GeTe . . . . . . . . . . . . . . . . . . . . . 57 3.10 Band structure and density of states of GeTe . . . . . . . . . . . . . 59 3.10.1 Pristine c-GeTe . . . . . . . . . . . . . . . . . . . . . . . . . . 59 3.10.2 Band structure with defects . . . . . . . . . . . . . . . . . . . . 60 3.10.3 Quantitative measure of band rigidity . . . . . . . . . . . . . .. . 65 3.11 Fermi level versus the effective number of holes . . . . . . . . . . . 71 3.12 Seebeck Coefficients . . . . . . . . . . . . . . . . . . . . . . . . . 75 3.13 Conclusion . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 77 Chapter 4 Theoretical Analysis of W-doped GeTe . . . . . . . . . . . . . . 79 4.1 Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 79 4.2 Structural relaxation of single SW in c- and r-GeTe . . . . . . . . . . 79 4.3 Energetic of SW formation . . . . . . . . . . . . . . . . . . . . . . . 83 4.4 Band structure and DOS of Ge1−xWxTe . . . . . . . . . . . . . . . . 87 4.5 Charge distribution . . . . . . . . . . . . . . . . . . . . . . . . . . 93 4.6 Magnetic moment of Ge1−xWxTe . . . . . . . . . . . . . . . . . . . 96 4.7 Conclusion . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 97 References . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 99 | |
| dc.language.iso | en | |
| dc.subject | 第一原理 | zh_TW |
| dc.subject | 碲化鍺 | zh_TW |
| dc.subject | 剛性能帶結構 | zh_TW |
| dc.subject | 熱電材料 | zh_TW |
| dc.subject | 聲子 | zh_TW |
| dc.subject | 能帶展開 | zh_TW |
| dc.subject | 波茲曼傳輸理論 | zh_TW |
| dc.subject | thermoelectrics | en |
| dc.subject | first-principles | en |
| dc.subject | Boltzmann tranport theory | en |
| dc.subject | band unfolding | en |
| dc.subject | phonon | en |
| dc.subject | rigid band model | en |
| dc.subject | GeTe | en |
| dc.title | 碲化鍺化合物添加雜質之第一原理研究 | zh_TW |
| dc.title | First-Principles Study of GeTe with Defects | en |
| dc.type | Thesis | |
| dc.date.schoolyear | 108-2 | |
| dc.description.degree | 碩士 | |
| dc.contributor.oralexamcommittee | 魏金明(Ching-Ming Wei),陳貴賢(Kuei-Hsien Chen) | |
| dc.subject.keyword | 第一原理,熱電材料,碲化鍺,剛性能帶結構,聲子,能帶展開,波茲曼傳輸理論, | zh_TW |
| dc.subject.keyword | first-principles,thermoelectrics,GeTe,rigid band model,phonon,band unfolding,Boltzmann tranport theory, | en |
| dc.relation.page | 111 | |
| dc.identifier.doi | 10.6342/NTU202003546 | |
| dc.rights.note | 有償授權 | |
| dc.date.accepted | 2020-08-20 | |
| dc.contributor.author-college | 理學院 | zh_TW |
| dc.contributor.author-dept | 物理學研究所 | zh_TW |
| 顯示於系所單位： | 物理學系 | |
文件中的檔案：
| 檔案 | 大小 | 格式 | |
|---|---|---|---|
| U0001-1608202000023300.pdf 未授權公開取用 | 20.83 MB | Adobe PDF |
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