Theoretical-chemistry exploration in low-dimensional electron
Abstract
Title: Theoretical-chemistry exploration in low-dimensional electronicsObjective:To advance our understanding of electronics of low-dimensional heterojunctions, emerging in possible assembly of carbon and other nano-blocks. We aim toclassify heterojunctions by dimensionality and chemical makeup, especially abundant in the assemblies. Approach:In this theoretical project, we propose a three-prong effort to achieved the program objective.(1) low-dimensional interfaces, (2) programmable, weak-interaction drivenassembly creating a functional circuit of interfaces, and (3) 2D-boron ~universe~ to parallel carbon (structures, interfaces, phenomena), inspire us to identify more specific open problems and propose focused theoretical/modeling work to explore these directions. While in the two areas (1) and (3) our labhas extensive experience or even leadership (in #3), the component #2 is generally challenging and we will explore the feasibility and limitations of such programmable assembly for nanographene units.Merit:Overall, this work is expected to directly inform and facilitate the nanomaterial design and engineering, application-tailored electronic and optical properties discovery, potentially for devices, in long term for the Navy use. SOW:In the project, the following tasks will be carried out:Theoretical modeling and understanding of interfaces: between 2D semiconductor with semiconductor; between metal and semiconductor;in junctions of nanostructures; and transport through hydrogen-bonded interfaces. Programmable, weak-coupling driven assemblies: A coarse-grained framework for 2D assemblies; Atomistic realization of selective lateral coupling.2D-boron assemblies and interfaces: 2D junctions involving borophene; Junctions in 1D boron forms; gate-controlled synthesis of 2D boron.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Apr 24, 2019
- Source ID
- N000141912191
Entities
People
- Boris I Yakobson
Organizations
- Office of Naval Research
- Rice University
- United States Navy