2018 - Sustainable Industrial Processing Summit & Exhibition
4-7 November 2018, Rio Othon Palace, Rio De Janeiro, Brazil
| Computational Exploration and Design of Nanoscale Sensors and Devices Jerry Bernholc1; 1NC STATE UNIVERSITY, Raleigh, United States; PAPER: 333/AdvancedMaterials/Keynote (Oral) SCHEDULED: 14:25/Tue./Guaratiba (60/2nd) ABSTRACT: We describe large-scale ab initio simulations of nanoscale sensors and transistors, which can predict the best-performing structures. In the sensors part we focus on mechanisms of detection of small molecules: ammonia, nitrogen dioxide, glucose and ethylene by nanotube-based sensors, and on a novel nano circuit involving a nanotube functionalized with a fragment of polymerase I enzyme. The nano circuit monitors replication of a single-stranded DNA and can potentially be used to sequence DNA by detecting electrical signatures of the adding bases. We discuss modifications that should enable reliable distinction between some of the bases, and our work towards complete sequencing. We also describe computational optimization of graphene nanoribbon (GNR) structures and devices, including the determination of atomically precise polymer-GNR conversion mechanism due hole injection, the design of realistic, experimentally realizable negative differential resistance device based on 7-GNR, and optimization of transistor structures consisting of a GNR channel, BN insulating layers and an Al gate. |
