288168 Design of New Nanomaterials with Optimal Electronic Function Using Computational Nanoscience

Tuesday, October 30, 2012: 2:30 PM
319 (Convention Center )
Dimitrios Maroudas, Chemical Engineering, University of Massachusetts Amherst, Amhest, MA

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.

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