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7 EXPERIMENTAL INVESTIGATION AND MODELING OF GAS-SENSING EFFECT IN MIXED METAL OXIDE NANOCOMPOSITES&L.I.Trakhtenberg G.N.Gerasimov V.F.Gromov M.A.Kozhushner O.J.Лegbusi 261

1 Introduction 261

2 Types of Mixed Metal Oxides 263

3 Synthesis of Metal Oxide Nanocomposites 264

4 Charge Transfer Processes and Conductivity 265

5 Conductivity Mechanism 267

6 Sensor Properties 269

7 Mechanism of Sensor Effect 272

7.1 Sensors Based on Single Nanofibers 272

7.2 Polycrystalline Sensors 275

8 Modeling of the Sensory Effect for Reduced Gases 283

8.1 Qualitative Discussion of the Sensory Mechanism 283

8.2 Equilibrium Electronic Characteristics Of SnO2 284

8.3 Sensor Response 285

9 Conclusions 290

Acknowledgment 291

References 291

8 THE INFLUENCE OF WATER VAPOR ON THE GAS-SENSING PHENOMENON OF TIN DIOXIDE-BASED GAS SENSORS&R.G.Pavelko 297

1 Introduction 297

2 Direct Water Effects on Tin Dioxide-Based Gas Sensors 299

2.1 Undoped SnO2 299

2.2 Doped SnO2 307

3 Indirect Water Effects on Tin Dioxide--Based Gas Sensors 310

3.1 Reducing Gases 311

3.2 Oxidizing Gases 322

4 Phenomenological Model 323

5 Conclusions 330

Acknowledgments 330

References 330

9 COMPUTATIONAL DESIGN OF CHEMICAL NANOSENSORS:TRANSITION METAL-DOPED SINGLE-WALLED CARBON NANOTUBES&Duncan J.Mowbray Juan Maria Garcia-Lastra Iker Larraza Arocena ？ngel Rubio Kristian S.Thygesen Karsten W.Jacobsen 339

1 Introduction 339

2 TM-Doped SWNTs as Nanosensors 342

3 Density Functional Theory 346

4 Kinetic Modeling 351

5 Nonequilibrium Green's Function Methodology 355

5.1 Divacancy Ⅱ 358

5.2 Divacancy Ⅰ 361

5.3 Monovacancy 363

5.4 Target and Background Molecules 364

6 Sensing Property 369

7 Conclusions 372

Acknowledgments 373

References 373

1O AL-DOPED GRAPHENE FOR ULTRASENSITIVE GAS DETECTION&Z.M.Ao Q.Jiang S.Li 379

1 Emerging Graphene-Based Gas Sensors 379

1.1 The Role of Aluminum Doping in Sensing Applications 380

2 Aluminum-Doped Graphene for CO Detection 381

2.1 Sensitivity Enhancement of CO Detection in Aluminum-Doped Graphene 381

2.2 Effect of Electric Field on CO Detection 387

2.3 Effect of Temperature on CO Detection 393

3 Aluminum-Doped Graphene for Formaldehyde Detection 399

3.1 Adsorption Enhancement with Aluminum Doping 399

3.2 Variation of Electronic Properties Induced by Adsorption 402

4 Aluminum-Doped Graphene for Detection of HF Molecules 404

4.1 Adsorption Enhancement of Aluminum-Doped Graphene 406

4.2 Adsorption Enhancement Mechanism 410

4.3 Effect of Electric Field on Adsorption 410

5 Conclusion and Future Challenges 411

Acknowledgments 413

References 413

11 PHYSICS-BASED MODELING OF SNO2 GAS SENSORS WITH FIELD-EFFECT TRANSISTOR STRUCTURE&P.Andrei L.L.Fields A.J.Soares R.J.Perry Y.Cheng P.Xiong J.P.Zheng 419

1 Introduction 419

2 Physics-Based Modeling of the Nanobelts 421

3 Model Calibration 425

4 Analytical Model for Nanobelt Sensors 430

4.1 Case 1:Nanobelt with Ohmic Contacts in the Presence of Hydrogen 431

4.2 Case 2:Nanobelt with Ohmic Contacts in the Presence of Oxygen 435

4.3 Case 3:Nanobelt with Schottky Contacts in the Presence of Oxygen 439

5 Conclusion 440

Appendix:Fabrication and Experimental Data 441

References 443

12 MODELING AND SIMULATION OF NANOWIRE-BASED FIELD-EFFECT BIOSENSORS&S.Baumgartner M.Vasicek C.Heitzinger 447

1 Introduction 447

2 Homogenization 450

3 The Biofunctionalized Boundary Layer 452

3.1 The Site-Dissociation Model 453

3.2 Screening and Biomolecules 454

3.3 Summary 460

4 The Current Through the Nanowire Transducer 461

4.1 The Drift-Diffusion-Poisson System 461

4.2 Self-Consistent Simulations of Sensor Systems 462

5 Summary 464

Acknowledgment 465

References 465

INDEX 471