Theory and Simulation Methods for Electronic and Phononic Transport in Thermoelectric Materials

1. Front Matter

   Pages i-xii

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2. Introduction

   • Neophytos Neophytou

   Pages 1-8

3. Boltzmann Transport Method for Electronic Transport in Complex Bandstructure Materials

   • Neophytos Neophytou

   Pages 9-35

4. Monte Carlo Method for Electronic and Phononic Transport in Nanostructured Thermoelectric Materials

   • Neophytos Neophytou

   Pages 37-58

5. Non-Equilibrium Green’s Function Method for Electronic Transport in Nanostructured Thermoelectric Materials

   • Neophytos Neophytou

   Pages 59-80

6. Summary and Concluding Remarks

   • Neophytos Neophytou

   Pages 81-84

7. Back Matter

   Pages 85-86

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This book introduces readers to state-of-the-art theoretical and simulation techniques for determining transport in complex band structure materials and nanostructured-geometry materials, linking the techniques developed by the electronic transport community to the materials science community. Starting from the semi-classical Boltzmann Transport Equation method for complex band structure materials, then moving on to Monte Carlo and fully quantum mechanical models for nanostructured materials, the book addresses the theory and computational complexities of each method, as well as their advantages and capabilities. Presented in language that is accessible to junior computational scientists, while including enough detail and depth with regards to numerical implementation to tackle modern research problems, it offers a valuable resource for computational scientists and postgraduate researchers whose work involves the theory and simulation of electro-thermal transport in advanced materials.

• Thermoelectric Materials Computation
• Electronic Transport Methods
• Phonon Transpart Methods
• Nanostructured Thermoelectrics Design
• Machine Learning for Thermoelectrics

• School of Engineering, University of Warwick, Coventry, UK

  Neophytos Neophytou

Neophytos Neophytou received his Ph.D. in Electrical and Computer Engineering from Purdue University, West Lafayette, IN, USA, in 2008. From 2008-2013 he was with the Institute of Microelectronics at the Technical University of Vienna in Austria. In 2013 he joined the School of Engineering at the University of Warwick, UK. His main specializations are in the theory, computational modelling and simulation of electronic and thermal transport in nanomaterials and nanodevices. His research interests include thermoelectric transport phenomena in complex band structure and nanostructured materials for energy conversion and generation applications. He is the author of more than 80 journal publications in computation of materials and devices, and over 130 papers in conference proceedings. In 2015, he was awarded an ERC Starting Grant by the European Commission.

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