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.

Describes transport techniques that uniquely blend length scales and physical phenomena Explores scales ranging from atomistic to continuum, and from quantum mechanical to the fully diffusive regime Builds new bridges between the electronic/phononic transport communities and the electronic/phononic structure calculation communities Offers researchers and graduate students essential guidance on electro-thermal transport computation in thermoelectric materials

Autorentext

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.

Inhalt

Introduction.- Electronic bandstructure methods.- Phonon spectrum methods.- Electronic and phononic transport methods for complex materials.- Electronic and phononic transport methods for nanostructured materials.- Machine learning techniques and materials screening (tentative).- Summary and concluding remarks.