Exploration and Optimization of Tellurium‐Based Thermoelectrics

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Table B.3 Crystallographic Data for Ba 3Cu 17‐x(S,Te) 11 and Ba 3Cu 17‐x(S,Te) 11.5. Refined formula Ba3Cu15.1(1)S7.92(2)Te3.08 Ba3Cu15.7(4)S7.051(5)Te3.949 Ba3Cu15.6(2)S5.33(4)Te6.17 Ba3Cu16.0(1)S4.45(4)Te7.05 M [g/mol] 2018.13 2139.96 2362.97 2473.81 T [K] 298(2) 298(2) 296(2) 293(2) λ [Å] 0.71073 0.71073 0.71073 0.71073 space group 3 3 3 3 a [Å] = b 11.9371(3) 12.009(1) 17.2095(8) 17.2364(4) c [Å] 27.522(2) 27.764(2) V [Å 3 ] 3396.3(2) 3467.6(5) 5096.9(4) 5120.8(2) Z 6 6 8 8 µ [mm –1 ] 23.601 24.628 24.625 25.763 calcd [g/cm 3 ] 5.927 6.149 6.159 6.417 RFoa \ RwFo 2b 0.0579, 0.1045 0.0199, 0.0283 0.0277, 0.0737 0.0287, 0.0544 a RFo ||Fo|‐|Fc|| / |Fo| b RwFo 2 wFo 2 – Fc 22 / wFo 22 1/2 Table B.4 Atomic coordinates and Ueq parameters of Ba 3Cu 15.7(4)S 7.051(5)Te 3.949, and occupancy factors of Ba 3Cu 15.7(4)S 7.051(5)Te 3.949 and Ba 3Cu 15.1(1)S 7.92(2)Te 3.08. Atom Site x y z Ueq[Å 2 ] Occ. a Occ. b Ba 18h 0.47016(1) 0.52984(1) 0.086879(9) 0.01327(7) 1 1 Cu1 36i 0.22846(5) 0.01116(4) 0.13437(2) 0.0246(2) 0.987(2) 0.915(7) Cu2 18h 0.4274(6) 0.5726(6) 0.3480(3) 0.027(3) 0.49(6) 0.94(1) Cu2B c 36i 0.446(2) 0.610(2) 0.3507(3) 0.026(1) 0.24(3) ‐‐ Cu3 18h 0.52308(3) 0.47692(3) 0.28218(2) 0.0221(2) 0.987(3) 1 Cu4 18h 0.54696(3) 0.45304(3) 0.37877(2) 0.0233(2) 0.979(3) 0.96(1) Cu5 6c 0 0 0.16634(4) 0.0217(4) 0.954(5) 0.78(2) Cu6 6c ⅓ ⅔ 0.399(3) 0.02(3) 0.013(4) 0.10(2) Q1 (S, Te) 18h 0.77510(1) 0.22490(1) 0.110205(9) 0.01059(9) 0.017(2), 0.983 0.305(7), 0.695 Te2 6c 0 0 0.07441 (2) 0.0122(1) 1 1 S3 18f 0.31968(9) 0 0 0.0116(2) 1 1 S4 6c 0 0 0.36128(6) 0.0115(3) 1 1 S5 18h 0.47630(5) 0.52370(5) 0.20644(3) 0.0112(2) 1 1 a Occupancies of Ba3Cu15.7(4)S7.051(5)Te3.949 b Occupancies of Ba3Cu15.1(1)S7.92(2)Te3.08 c Only present in Ba3Cu15.7(4)S7.051(5)Te3.949 194
Table B.5 Atomic coordinates and Ueq parameters of Ba 3Cu 16.0(1)S 4.45(4)Te 7.05, and occupancy factors of Ba 3Cu 16.0(1)S 4.45(4)Te 7.05 and Ba 3Cu 15.6(2)S 5.33(4)Te 6.17. Atom Site x y z Ueq[Å 2 ] Occ. a Occ. b Ba 24e 0.29213(5) 0 0 0.0134(2) 1 1 Cu1 96k 0.19950(4) 0.19950(4) 0.41664(8) 0.0327(4) 0.985(6) 0.923(7) Cu2 32f 0.0745(1) 0.0745(1) 0.0745(1) 0.026(1) 0.500(8) 0.58(1) Cu3 32f 0.1630(1) 0.1630(1) 0.1630(1) 0.026(1) 0.556(9) 0.55(1) Q1 (S, Te) 48h 0 0.16969(3) 0.16969(3) 0.0140(2) 0.007(5),0.993 0.142(5),0.858 Te2 8c ¼ ¼ ¼ 0.0268(5) 1 1 S3 32f 0.3906(1) 0.3906(1) 0.3906(1) 0.0115(5) 1 1 Q4 (S, Te) 4a 0 0 0 0.038(3) 0.80(1),0.20 0.95(2),0.05 a Occupancies of Ba3Cu16.0(1)S4.45(4)Te7.05 b Occupancies of Ba3Cu15.6(2)S5.33(4)Te6.17 195
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
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Table 13.1 Rietveld refinements for
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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 and 210: Table A.3 Atomic positions and Ueq
Page 211: Table B.2 Selected interatomic dist
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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