Beginning with an introduction to carbon-based nanomaterials, their electronic properties, and general concepts in quantum transport, this detailed primer describes the most effective theoretical and computational methods and tools for simulating the electronic structure and transport properties of graphene-based systems. Transport concepts are clearly presented through simple models, enabling comparison with analytical treatments, and multiscale quantum transport methodologies are introduced and developed in a straightforward way, demonstrating a range of methods for tackling the modelling of defects and impurities in more complex graphene-based materials. The authors also discuss the practical applications of this revolutionary nanomaterial, contemporary challenges in theory and simulation, and long-term perspectives. Containing numerous problems for solution, real-life examples of current research, and accompanied online by further exercises, solutions and computational codes, this is the perfect introductory resource for graduate students and researchers in nanoscience and nanotechnology, condensed matter physics, materials science and nanoelectronics.
Luis E. F. Fo... Torres is a Researcher at the Argentine National Council for Science and Technology (CONICET) and an Adjoint Professor at the National University of Cordoba, Argentina, specialising in quantum transport with emphasis on inelastic effects and driven systems. Stephan Roche is an ICREA Research Professor at the Catalan Institute of Nanoscience and Nanotechnology (ICN2), where he is Head of the Theoretical and Computational Nanoscience group, focusing on quantum transport phenomena in materials such as graphene. Jean-Christophe Charlier is a Professor of Physics at the University of Louvain, Belgium, whose interests include condensed matter physics and nanosciences. His main scientific expertise focuses on first-principles computer modelling for investigating carbon-based nanomaterials.
1. Introduction to carbon-based nanostructures; 2. Electronic properties of carbon-based nanostructures; 3. Quantum transport: general concepts; 4. Klein tunnelling and ballistic transport in graphene and related materials; 5. Quantum transport in disordered graphene-based materials; 6. Quantum transport beyond DC; 7. Ab initio and multiscale quantum transport in graphene-based materials; 8. Applications; Appendix A. Electronic structure calculations: the density functional theory; Appendix B. Electronic structure calculations: the many-body perturbation theory; Appendix C. Green's functions and ab initio quantum transport in the Landauer-Buttiker formalism; Appendix D. Recursion methods for computing DOS and wavepacket dynamics; Index.