Molecular Electronics. First Principles and Model Approaches

      Аннотация: This book deals with the application and the development of computational tools to the study of electronic transport properties of molecular junctions. These are the prototypes for applications in molecular electronic devices. We present state-of-the-art theoretical approaches, namely, first-principles calculations based on density functional theory (DFT) and electronic transport within the non-equilibrium Green's functions (NEGF) formalism. In addition, we combine the first methodology with model Hamiltonians and the density matrix formalism. We then apply the presented theoretical framework to relevant systems and address the most important physical phenomena manifested in molecular devices. Finally, we compare our theoretical results with recent experimental findings in order to verify the robustness and accuracy of our approach.

Ключевые слова: Materials Science, Molecular Electronics, nanotechnology, Quantum Transport, Ab-initio simulations