Exploration and Optimization of Tellurium‐Based Thermoelectrics

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Appendix A. Thallium Telluride Crystal Tables (SECTION IV) Table A.1 Atomic positions, isotropic displacement parameters, <strong>and</strong> Sn occupancies for Tl 10‐xSn xTe 6. Formula Atom Site % Sn x y z Ueq[Å 2 ] Tl9.05Sn0.95(8)Te6 M(1) 4c 48.0(4) 0 0 0 0.026(1) M(2) 16l 0 0.1465(1) 0.6465(1) 0.1593(1) 0.035(1) Te(1) 4a ‐ 0 0 0.2500 0.028(1) Te(2) 8h ‐ 0.3369(3) 0.8369(3) 0 0.027(1) Tl8.37Sn1.63(9)Te6 M(1) 4c 70.6(10) 0 0 0 0.028(3) M(2) 16l 2.8(9) 0.1463(3) 0.6463(3) 0.1585(3) 0.034(2) Te(1) 4a ‐ 0 0 0.2500 0.024(3) Te(2) 8h ‐ 0.3368(6) 0.8368(6) 0 0.024(3) Tl8.0Sn2.0(3)Te6 M(1) 4c 72(4) 0 0 0 0.011(4) M(2) 16l 7(3) 0.1471(2) 0.6471(2) 0.1605(3) 0.021(1) Te(1) 4a ‐ 0 0 0.2500 0.010(3) Te(2) 8h ‐ 0.3361(4) 0.8361(4) 0 0.013(3) Tl7.5Sn2.5(3)Te6 M(1) 4c 84(4) 0 0 0 0.014(5) M(2) 16l 10(3) 0.1469(2) 0.6469(2) 0.1609(4) 0.026(2) Te(1) 4a ‐ 0 0 0.2500 0.024(4) Te(2) 8h ‐ 0.3376(5) 0.8376(5) 0 0.025(5) Table A.2 Bond distances [Å] for Tl 10‐xSn xTe 6. Bond Tl9.05Sn0.95Te6 Tl8.37Sn1.63Te6 Tl8.0Sn2.0Te6 Tl8.5Sn2.5Te6 M(1)–Te(1) ×2 3.2529(2) 3.2647(4) 3.2631(2) 3.26464(7) M(1)–Te(2) ×4 3.310(1) 3.3122(5) 3.305(2) 3.311(2) M(2)–Te(2) ×1 3.156(3) 3.1576(7) 3.157(4) 3.177(5) M(2)–Te(2) ×2 3.436(3) 3.4370(6) 3.459(4) 3.450(5) M(2)–Te(1) ×2 3.583(1) 3.592(1) 3.576(2) 3.575(2) M(2)–M(2) ×1 3.506(3) 3.5278(9) 3.475(6) 3.473(8) M(2)–M(2) ×2 3.503(4) 3.5230(7) 3.496(6) 3.487(7) M(2)–M(2) ×1 3.664(4) 3.6621(9) 3.677(4) 3.671(5) 190
Table A.3 Atomic positions <strong>and</strong> Ueq parameters for Tl 10‐x‐ySn xBi yTe 6. Formula Atom Site x y z Ueq[Å 2 ] Tl8.66Sn0.67Bi0.67Te6 M(1) 4c 0 0 0 0.02466(6) M(2) 16l 0.14669(8) 0.64669(8) 0.15914(7) 0.0361(4) Te(1) 4a 0 0 0.25 0.0262(6) Te(2) 8h 0.33735(16) 0.83735(16) 0 0.0243(5) Tl8.67Sn1.00Bi0.33Te6 * M(1) 4c 0 0 0 0.02 M(2) 16l 0.14613(34) 0.64613(34) 0.1580(6) 0.050(4) Te(1) 4a 0 0 0.25 0.021(6) Te(2) 8h 0.3383(8) 0.8383(8) 0 0.030(6) Tl9Sn0.60Bi0.40Te6 * M(1) 4c 0 0 0 0.02373 M(2) 16l 0.1466 0.6466 0.1592 0.0327(16) Te(1) 4a 0 0 0.25 0.0153(32) Te(2) 8h 0.33751 0.83751 0 0.0179(24) Tl9Sn0.50Bi0.50Te6 * M(1) 4c 0 0 0 0.014 M(2) 16l 0.14763(23) 0.64763(23) 0.1595(4) 0.0135(17) Te(1) 4a 0 0 0.25 0.017(4) Te(2) 8h 0.3371(6) 0.8371(6) 0 0.017(4) * Rietveld refinement Table A.4 Bond distances [Å] for Tl 10‐x‐ySn xBi yTe 6. Bond Tl8.66Sn0.67Bi0.67Te6 Tl8.67Sn1.00Bi0.33Te6 * 191 Tl9Sn0.60Bi0.40Te6 * Tl9Sn0.50Bi0.50Te6 * M(1)–Te(1) ×2 3.2517(2) 3.2306(23) 3.21652(19) 3.22829(18) M(1)–Te(2) ×4 3.3163(7) 3.295(4) 3.32293(17) 3.3209(26) M(2)–Te(2) ×1 3.1598(17) 3.142(7) 3.15145(12) 3.145(6) M(2)–Te(2) ×2 3.4363(14) 3.392(8) 3.42540(14) 3.442(6) M(2)–Te(1) ×2 3.588(1) 3.569(4) 3.58944(17) 3.5844(21) M(2)–M(2) ×1 3.504(2) 3.510(12) 3.49141(14) 3.472(9) M(2)–M(2) ×2 3.5123(16) 3.501(10) 3.49629(14) 3.509(7) M(2)–M(2) ×1 3.674(2) 3.633(9) 3.67829(19) 3.704(6) * Rietveld refinement
Page 1 and 2:
Exploration and Optimization of Tel
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Abstract Thermoelectric materials a
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Acknowledgements To begin, I would
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Table of Contents List of Figures..
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9.3.1. Heating, XRD, and Structural
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List of Figures Figure 1.1 (a) Pelt
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Figure 9.2 Selected DOS calculation
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List of Equations Equation 1.1 Dime
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Table B.1 Atomic positions, isotrop
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Section I: Fundamentals Background
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Opposing the Peltier Effect is the
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Hence it follows that a good thermo
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a b ∗ Equation 1.4 (a) Ele
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Historically, thermoelectric materi
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1.3.2. Advantages and Disadvantages
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common stoichiometry studied with c
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Figure 1.8 (a) Ge Quantum Dots [74]
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Chapter 2. Background of the Solid
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2.2. Defects, Non‐Stoichiometry a
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electric field draws electrons towa
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∑ known as a Bloch function, w
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orbital Hamilton population [96] i
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2.5.1. Doping and Substitution: Tun
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The major problem with exclusively
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Chapter 3. Synthesis Techniques All
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Since reactions are driven by both
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Table 3.1 Commonly used fluxes. [12
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The procedure is carried‐out on a
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Chapter 4. X‐Ray Diffraction Anal
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The closely related electron densit
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The majority of samples emerge from
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int ∑ mean ∑ | | Equat
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4.3.1. Rietveld Method In 1967, Hug
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Chapter 5. Physical Property Measur
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The electrical conductivity, σ, is
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a p b 0.1388 53 c Equati
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measurement implies that there was
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Figure 5.6 Home‐made electrical c
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The SEM is constructed from an elec
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The EDX measurement system utilized
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2 4 ext Equation 6.2 Ma
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Section III - Layered Bi2Te3 Compou
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aforementioned studies address the
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Pb‐based compound (~‐60 V∙K
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also differ in 2 there, while the r
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Table 7.2 LeBail data for phase‐p
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The physical properties, as mention
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Upon examination of the power facto
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Sn2Bi2Te5 was eventually found pure
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From the understanding of this comp
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Table 8.1 Rietveld refinements on S
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Although there is evidence here of
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Figure 8.3 DOS calculation comparis
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In order to better determine if the
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8.3.3. Physical Property Measuremen
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Figure 8.7 Thermal conductivity (le
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the thermal conductivity slope that
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8.4. Conclusions and Future Work A
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in Chapter 3 (except Arc Melting) w
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Table 9.2 LeBail refinements on var
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9.2.3.1. Doping Trials: [Tr]xSn1‐
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9.2.3.2. Substitution Trials: [Tr]x
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One can observe a variety of grain
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9.2.5. Conclusions Drawn from SnBi4
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SnBi4Te7, but suggest similar albei
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9.4. Project Summary and Future Wor
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Chapter 10. Introduction to Tl5Te3
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Figure 10.2 DOS calculations for Tl
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Thallium‐based chalcogenides clea
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: 36.3 (expected: 48.8 : 13.8 : 37.
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sintering of these pellets. A cold
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Figure 11.2 Thermoelectric properti
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at 319 K, increasing smoothly to 0.
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purity upon the first heating with
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Tl/Sn/Bi present in the 4c Wyckoff
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V∙K ‐1 at 592 K. As the bismuth
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Electrical conductivity values are
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Chapter 13. Modifications of Tl9SbT
Page 157 and 158: Table 13.1 Rietveld refinements for
Page 159 and 160: make an observable trend despite th
Page 161 and 162: The electrical conductivity values
Page 163 and 164: Section V - Ba Late‐Transition‐
Page 165 and 166: Obviously, compounds possessing the
Page 167 and 168: Table 14.1 Known Ba‐Cg‐Q compou
Page 169 and 170: All samples were analyzed by means
Page 171 and 172: crystal structure study of the Se
Page 173 and 174: As emphasized in Figure 15.2 (b), t
Page 175 and 176: The Cu-Cu COHP curve, cumulated ove
Page 177 and 178: Chapter 16. Ba3Cu17‐x(S,Te)11 and
Page 179 and 180: the selenide‐telluride before, th
Page 181 and 182: surrounded by three Q1 atoms. Besid
Page 183 and 184: Figure 16.3 The three‐dimensional
Page 185 and 186: Figure 16.5 Seebeck coefficient (le
Page 187 and 188: Chapter 17. Ba2Cu7‐xTe6 17.1. Int
Page 189 and 190: Table 17.1 Crystallographic Data fo
Page 191 and 192: Table 17.2 Atomic coordinates, Ueq
Page 193 and 194: 17.3.2. Electronic Structure Calcul
Page 195 and 196: Figure 17.6 Crystal orbital Hamilto
Page 197 and 198: Section VI - Supplementary Informat
Page 199 and 200: [33] Rowe, D. M.; Kuznetsov, V. L.;
Page 201 and 202: [90] Albright, T. A.; Burdett, J. K
Page 203 and 204: [156] Cottenier, S., Density Functi
Page 205 and 206: [219] Toure, A. A.; Kra, G.; Eholie
Page 207: [294] Kanno, R.; Ohno, K.; Kawamoto
Page 211 and 212: Table B.2 Selected interatomic dist
Page 213 and 214: Table B.5 Atomic coordinates and Ue
Page 215 and 216: Table B.7 Selected interatomic dist
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Exploration and Optimization of Tellurium‐Based Thermoelectrics

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