Design of New Nanomaterials with Optimal Electronic Function Using Computational Nanoscience

Over the past decade, first-principles-based computational nanoscience has emerged as a powerful tool for designing new material nanostructures and enabling a broad range of technological applications.  In this area, we have developed and implemented mathematical models, as well as atomic-scale and multi-scale computational techniques to study the synthesis and processing of nanostructured forms of electronic and photonic materials and predict their structure, properties, and function.  These computations include first-principles density functional theory (DFT) calculations, classical Monte Carlo (MC) and molecular-dynamics (MD) simulations, and various coarse-grained approaches for the analysis of nanomaterials behavior.  This presentation focuses on establishing synthesis-structure-property-function relations in graphene-based carbon superstructures and in ternary semiconductor quantum dots, aiming at materials design for nanoelectronic and photovoltaic device fabrication technologies.  Special emphasis is placed on band-gap tuning by chemical functionalization and defect/compositional engineering.