Graphene and Donor-Acceptor Molecules/Nanoparticle Composites for Advanced Electronics Technologies
Abstract
This report summarizes research findings from computational studies across multiple topic areas, including 1) electronic, optical, and charge transport in boron nitride (BN) nanoribbons and functionalized coronenes; 2) adsorption properties of carbon/boron fullerenes with graphene and hydrogen with B9/metal-B9 clusters; 3) binding of single-stranded ss-DNA with graphene and with single-walled carbon nanotubes (SWCNT); and 4) methane formation from hydrogenation of carbon dioxide (CO2). The research used first-principles density functional theory (DFT) calculations to perform a systematic study on the structural stability, electronic, magnetic and transport properties of zigzag BNC nanoribbons (ZBNCNRs) consisting of boron-nitrogen separated polyacene chains across the ribbon width. Studies were also done to note the changes in structures and electronic properties of two-dimensional single-layer graphene in the presence of non-covalent interactions induced by carbon and boron fullerenes (C60, C70, C80 and B80). Spin-polarized first-principles calculations were performed on zigzag boron-nitride nanoribbons (z-BNNRs) with lines of alternating fused pentagon and heptagon rings (pentagon-heptagon line defect) at a single edge as well as at both edges. Transport properties studies also dealt with structural distortion of Fe(benzene)2 and Fe2(naphthalene)2 considering their different spin states; electronic properties analyzed from band structure calculations and the transport characteristic of finite size Fe3-bis(3-BNacene), where it has been coupled to gold electrodes were also investigated. Other studies examined the energetics, electronic structure, optical properties, and charge transfer characteristics of coronene and its imide-functionalized derivatives using quantum chemical calculations. DFT calculations have also been carried out to shed light on the electronic structure, optical properties and hydrogen adsorption capability of neutral MB9 clusters.
Document Details
- Document Type
- Technical Report
- Publication Date
- Jun 26, 2013
- Accession Number
- ADA587589
Entities
People
- Swapan K. Pati
Organizations
- Jawaharlal Nehru Centre for Advanced Scientific Research