Exploration and Optimization of Tellurium‐Based Thermoelectrics

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Appendix B. Ba‐Cu‐Q Crystal Tables (SECTION V) Table B.1 Crystallographic data for Ba 3Cu 17‐x(Se,Te) 11. Refined formula Ba3Cu14.4(2)Se8.6(1)Te2.4 Ba3Cu14.4(2)Se8.30(8)Te2.70 Ba3Cu15.0(1)Se7.75(6)Te3.25 formula weight [g/mol] 2311.74 2325.38 2396.09 T <strong>of</strong> measurement [K] 298(2) 298(2) 298(2) [Å] 0.71073 0.71073 0.71073 space group 3 3 3 a [Å] 12.1718(4) 12.1897(3) 12.2339(3) c [Å] 28.197(2) 28.2087(17) 28.2819(16) V [Å 3 ] 3617.8(3) 3629.9(3) 3665.8(2) Z 6 6 6 µ [mm –1 ] 32.956 32.786 32.854 calcd [g/cm 3 ] 6.366 6.383 6.512 RFo a \ RwFo 2 b 0.064 \ 0.126 0.046 \ 0.091 0.038 \ 0.087 a RFo ||Fo|‐|Fc|| / |Fo| b RwFo 2 wFo 2 ‐Fc 2 2 / wFo 2 2 1/2 192
Table B.2 Selected interatomic distances [Å] <strong>of</strong> Ba 3Cu 17‐x(Se,Te) 11. Interaction d[Å] a # d[Å] b # Ba–Se 3.251(2) – 3.337(2) 5 3.233(1) – 3.364(1) 5 Ba–Q 3.487(4) – 3.567(3) 3 3.491(2) – 3.595(1) 3 Cu1–Se 2.303(3) 1 2.336(2) 1 Cu1–Cu 2.417(6) – 2.968(8) 6 2.457(3) – 2.912(3) 6 Cu1–Q 2.674(3) – 2.684(4) 2 2.701(2) – 2.722(2) 2 Cu1–Te 3.135(4) 1 3.115(2) 1 Cu2–Q 2.378(4) – 2.694(4) 2 2.383(2) – 2.742(2) 2 Cu2–Cu 2.527(6) – 2.885(5) 3 2.540(3) – 2.866(3) 3 Cu2–Se 2.559(2) 2 2.561(1) 2 Cu3–Se 2.412(3) – 2.497(2) 3 2.428(2) – 2.505(1) 3 Cu3–Cu 2.690(2) – 2.914(5) 5 2.706(1) – 2.935(3) 5 Cu3–Te 2.960(3) 1 2.980(2) 1 Cu4–Se 2.535(3) 2 2.545(2) 2 Cu4–Te 2.613(4) 1 2.624(2) 1 Cu4–Q 2.870(6) 1 2.880(3) 1 Cu4–Cu 2.645(5) – 2.914(5) 6 2.663(3) – 2.935(3) 6 Cu5–Cu 2.662(14) – 2.864(6) 7 2.763(7) – 2.846(2) 7 Cu5–Q 2.718(6) 3 2.757(3) 3 Cu5–Te 2.559(12) 2.510(6) Cu6–Cu 2.527(6) – 2.662(14) 4 2.540(3) – 2.763(7) 4 Cu6–Q 2.605(8) – 2.629(4) 4 2.575(4) – 2.668(2) 4 193 a Ba3Cu14.4(2)Se8.6(1)Te2.4 b Ba3Cu15.0(1)Se7.75(6)Te3.25
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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
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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 and 208: [294] Kanno, R.; Ohno, K.; Kawamoto
Page 209: Table A.3 Atomic positions and Ueq
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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