Molecular Electronics : First Principles and Model Approaches

ISBN-13: 9783330013469 / Angielski / Miękka / 2016 / 212 str.

Amaury de Melo Souza; Ivan Rungger; Stefano Sanvito

Opis

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.

O autorze

Dr. Amaury de Melo Souza was born in Minas Gerais, Brazil. He attained his PhD in computational Physics from Trinity College Dublin (2015). He has been awarded the prestigious Alexander von Humboldt Fellowship and authored several papers in high impact scientific journals. His interests range from music to religion studies and data science.