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THE HANDBOOK ON OPTICAL CONSTANTS OF SEMICONDUCTORS In Tables and Figures Sadao Adachi Gunma University, Japan World Scientific NEW • • • JERSEY LONDON SINGAPORE BEIJING SHANGHAI • HONG KONG • TAIPEI CHENNA Contents Preface v 1 Introduction 1 1.1 Classification of Semiconductors: Grimm-Sommerfeld Rule 1 1.2 Crystal Structure 4 1.2.1 Atomic Bond 4 1.2.2 Crystal Structure 7 1.3 Dielectric Function: Tensor Representation 7 1.4 Optical Dispersion Relations 10 1.5 Optical Sum Rules 12 1.5.1 Inertial Sum Rule 12 1.5.2 dc-Conductivity Sum Rule 12 1.5.3 /-Sum Rule 13 1.6 Optical Spectra 16 1.6.1 Classification into Several Regions 16 1.6.2 The Reststrahlen Region 17 1.6.3 The Transparent and Interband Transition Regions 19 (a) Critical point 19 (b) The transparent region 21 (c) The interband transition region 24 References 28 vii viii Contents 2 Elemental Semiconductors 31 2.1 Group-IV Elemental Semiconductors 31 2.1.1 Diamond (C) 32 References 38 2.1.2 Silicon (Si) 38 References 45 2.1.3 Germanium (Ge) 45 References 54 2.1.4 Gray Tin (oc-Sn) 54 References 60 2.2 Group-VI Elemental Semiconductors 60 2.2.1 Selenium (Se) 61 References 68 2.2.2 Tellurium (Te) 68 References 76 3 Valence Binary Semiconductors I 77 3.1 IV-IV Binary Semiconductors 77 3.1.1 Cubic Silicon Carbide (3C-SiC) 78 References 85 3.1.2 Hexagonal Silicon Carbides (4H- and 6H-SiC) 85 References 94 3.1.3 Rhombohedral Silicon Carbide (15R-SiC) 95 References 95 3.2 III-V Binary Semiconductors 95 3.2.1 Cubic Boron Nitride (c-BN) 97 References 102 3.2.2 Hexagonal Boron Nitride (h-BN) 102 References 109 3.2.3 Wurtzite Aluminum Nitride (w-AIN) 109 References 115 3.2.4 Cubic Aluminum Nitride (c-AIN) 115 References 116 3.2.5 Aluminum Phosphide (A1P) 116 References 121 3.2.6 Aluminum Arsenide (AlAs) 121 References 127 3.2.7 Aluminum Antimonide (AlSb) 127 References 132 3.2.8 Wurtzite Gallium Nitride (cc-GaN) 132 References 141 3.2.9 Cubic Gallium Nitride (P-GaN) 141 References 145 3.2.10 Gallium Phosphide (GaP) 145 References 153 Contents ix 3.2.11 Gallium Arsenide (GaAs) 153 References 162 3.2.12 Gallium Antimonide (GaSb) 162 References 167 3.2.13 Wurtzite Indium Nitride (w-InN) 168 References 173 3.2.14 Cubic Indium Nitride (c-InN) 173 References 175 3.2.15 Indium Phosphide (InP) 175 References 180 3.2.16 Indium Arsenide (InAs) 181 References 186 3.2.17 Indium Antimonide (InSb) 186 References 192 3.3 II—VI Binary Semiconductors 192 3.3.1 Magnesium Oxide (MgO) 194 References 199 3.3.2 Zinc Oxide (ZnO) 199 References 206 3.3.3 Wurtzite Zinc Sulphide (oc-ZnS) 207 References 217 3.3.4 Cubic Zinc Sulphide (p-ZnS) 217 References 227 3.3.5 Zinc Selenide (ZnSe) 228 References 234 3.3.6 Zinc Telluride (ZnTe) 234 References 240 3.3.7 Cadmium Oxide (CdO) 241 References 246 3.3.8 Cubic Cadmium Sulphide (c-CdS) 246 References 254 3.3.9 Wurtzite Cadmium Sulphide (w-CdS) 254 References 261 3.3.10 Cubic Cadmium Selenide (c-CdSe) 261 References 266 3.3.11 Wurtzite Cadmium Selenide (w-CdSe) 266 References 274 3.3.12 Cadmium Telluride (CdTe) 275 References 281 3.3.13 Mercury Selenide (HgSe) 281 References 287 3.3.14 Mercury Telluride (HgTe) 287 References 292 X Contents Valence Binary Semiconductors II 293 4.1 IV-VI2 Binary Semiconductors 293 4.1.1 Tin Dioxide (Sn02) 294 References 300 4.1.2 Tin Disulphide (SnS2) 300 References 305 4.1.3 Tin Diselenide (SnSe2) 305 References 310 4.2 II-VII2 Binary Semiconductors 310 4.2.1 Cadmiun Diiodide (CdI2) 311 References 317 4.2.2 Mercury Diiodide (HgI2) 317 References 323 Non Valence Binary Semiconductors 325 5.1 IV-VI Binary Semiconductors 325 5.1.1 Germanium Sulphide (GeS) 327 References 335 5.1.2 Germanium Selenide (GeSe) 335 References 342 5.1.3 Tin Sulphide (SnS) 342 References 349 5.1.4 Tin Selenide (SnSe) 350 References 356 5.1.5 Tin Telluride (SnTe) 356 References 362 5.1.6 Lead Sulphide (PbS) 363 References 369 5.1.7 Lead Selenide (PbSe) 370 References 376 5.1.8 Lead Telluride (PbTe) 376 References 382 5.2 III—VI Binary Semiconductors 383 5.2.1 Gallium Sulphide (GaS) 384 References 390 5.2.2 Gallium Selenide (GaSe) 390 References 397 5.2.3 Gallium Telluride (GaTe) 398 References 403 5.2.4 Indium Selenide (InSe) 403 References 409 5.3 V2-VI 3 Binary Semiconductors 410 5.3.1 Antimony Selenide (Sb2Se3) 411 References 417 5.3.2 Antimony Telluride (Sb2Te3) 417 References 423 Contents xi 5.3.3 Bismuth Telluride (Bi2Te3) 423 References 429 6 Semiconducting Silicides 431 6.1 Introductory Remarks 431 6.2 Vla-Metal Silicides 432 6.2.1 Chromium Silicide (CrSi2) 432 References 440 6.2.2 Molybdenum Silicide (MoSi2) 441 References 446 6.2.3 Tungsten Silicide (WSi2) 447 References 458 6.3 Vila-Metal Silicides 459 6.3.1 Manganese Silicide (Mni5Si26) 459 References 464 6.3.2 Rhenium Silicide (Re4Si7) 464 References 467 6.4 VIII-Metal Silicides 467 6.4.1 Orthorhombic Iron Silicide (y5-FeSi2) 467 References 480 6.4.2 Iridium Silicide (Ir3Si5) 480 References 488 7 Multinary Semiconductors 489 7.1 I—III—VI2 Ternary Semiconductors 489 7.1.1 Copper Aluminum Selenide (Cu AlSe2) 491 References 498 7.1.2 Copper Gallium Sulphide (CuGaS2) 499 References 505 7.1.3 Copper Gallium Selenide (CuGaSe2) 506 References 513 7.1.4 Copper Indium Sulphide (CuInS2) 513 References 520 7.1.5 Copper Indium Selenide (CuInSe2) 521 References 527 7.1.6 Silver Gallium Telluride (AgGaTe2) 527 References 535 7.1.7 Silver Indium Selenide (AgInSe2) 535 References 543 7.2 II-IV-V2 Ternary Semiconductors 543 7.2.1 Zinc Germanium Phosphide (ZnGeP2) 544 References 551 7.2.2 Zinc Germanium Arsenide (ZnGeAs2) 552 References 557 7.2.3 Cadmium Germanium Arsenide (CdGeAs2) 557 References 562 XII Contents 7.2.4 Cadmium Tin Phosphide (CdSnP2) 562 References 567 7.3 II-III2-VI4 Ternary Semiconductors 567 7.3.1 Zinc Indium Telluride (ZnIn2Te4) 569 References 574 7.3.2 Cadmium Gallium Telluride (CdGa2Te4) 575 References 581 7.3.3 Cadmium Indium Telluride (CdIn2Te4) 581 References 586 7.4 I—IIIV—VIV Ternary Semiconductors 587 7.4.1 CuGa3Se5 587 References 592 7.4.2 CuGa5Se8 592 References 597 7.4.3 CuIn3Se5 598 References 603 7.4.4 CuIn5Se8 603 References 608 7.4.5 Cu2In4Se7 608 References 613 7.5 Quaternary Semiconductor 613 Cu2ZnGeS4 614 References 619.
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  • Carrier Concentration Dependence of Structural Disorder in Thermoelectric

    Carrier Concentration Dependence of Structural Disorder in Thermoelectric

    research papers Carrier concentration dependence of structural IUCrJ disorder in thermoelectric Sn1ÀxTe ISSN 2052-2525 MATERIALSjCOMPUTATION Mattia Sist,a Ellen Marie Jensen Hedegaard,a Sebastian Christensen,a Niels Bindzus,a Karl Frederik Færch Fischer,a Hidetaka Kasai,a,b Kunihisa Sugimotoc and Bo Brummerstedt Iversena* Received 20 January 2016 aCenter for Materials Crystallography, Department of Chemistry and iNANO, Aarhus University, Langelandsgade 140, Accepted 5 August 2016 Aarhus C, DK-8000, Denmark, bFaculty of Pure and Applied Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, 305-8571, Japan, and cJapan Synchrotron Radiation Research Institute, I-I-I, Kouto, Sayo-cho, Sayo-gun, Hyogo, 679-5198, Japan. *Correspondence e-mail: [email protected] Edited by C. Lecomte, Universite´ de Lorraine, France SnTe is a promising thermoelectric and topological insulator material. Here, the presumably simple rock salt crystal structure of SnTe is studied comprehensively Keywords: tin telluride; anharmonicity; by means of high-resolution synchrotron single-crystal and powder X-ray maximum entropy method; disorder; synchrotron X-ray diffraction. diffraction from 20 to 800 K. Two samples with different carrier concentrations (sample A = high, sample B = low) have remarkably different atomic Supporting information: this article has displacement parameters, especially at low temperatures. Both samples contain supporting information at www.iucrj.org significant numbers of cation vacancies (1–2%) and ordering of Sn vacancies possibly occurs on warming, as corroborated by the appearance of multiple phases and strain above 400 K. The possible presence of disorder and anharmonicity is investigated in view of the low thermal conductivity of SnTe. Refinement of anharmonic Gram–Charlier parameters reveals marginal anharmonicity for sample A, whereas sample B exhibits anharmonic effects even at low temperature.