Precise Control of Single-phenanthrene Junction’s Conductance

The electronic transmission of fifteen potential configurations of single-phenanthrene junction has been theoretically investigated. The structures include para-para, para-meta, and meta-meta combined with phenyl pendant group and substituted nitrogen atom. The results show that the para-meta, which offers a tunable antiresonance in the HOMO-LUMO gap, is the most suitable for synthesizing nano-device. The antiresonance is susceptible (unsusceptible) to the heteromotif location at site four (five). Hence, our paper presents the appropriate hetero-motif conditions—type and location— to synthesize molecular devices with the desired electronic conductance. The study also deepen the understanding of the molecular conductance by demonstrating the active and inactive sites to create and tune antiresonances. It finally introduces the essential impact of connectivity, quantum interference, and aromaticity in controlling the conductance of single-phenanthrene junction.

Quantum Tunneling Mechanisms in Monolayer Graphene Modulated by Multiple Electrostatic Barriers

The transmission coefficient and electronic conductance of a graphene monolayer in the presence of multi-electrostatic barriers are theoretically investigated using the transfer matrix method (TMM). The transmission coefficient, conductance, and Fano factor are evaluated as a function of the number and width of the barriers, angle/energy of incidence, as well as the applied potential at each barrier. We find that the transmission coefficient presents a series of resonances that depends on the number and widths of the barriers. Furthermore, we show that the resonant states can be suppressed for larger incidence angles and barrier widths and tuned towards lower energies. Consequently, the proposed structure can be used to fabricate new optoelectronic devices based on (ON/OFF) states as tunable field-effect transistors.

Quantum Tunneling Characteristics in Monolayer Graphene Modulated by Multiple Electrostatic Barriers

The transmission coefficient and electronic conductance of a graphene monolayer in the presence of multi-electrostatic barriers are theoretically investigated using the transfer matrix method (TMM). The transmission coefficient, conductance, and Fano factor are evaluated as a function of the number and width of the barriers, angle/energy of incidence, as well as the applied potential at each barrier. We find that the transmission coefficient presents a series of resonances that depends on the number and widths of the barriers. Furthermore, we show that the resonant states can be suppressed for larger incidence angles and barrier widths and tuned towards lower energies. Consequently, the proposed structure can be used to fabricate new optoelectronic devices based on (ON/OFF) states as tunable field-effect transistors.

Quantum Tunneling Characteristics in Monolayer Graphene Modulated by Multiple Electrostatic Barriers

The transmission coefficient and electronic conductance of a graphene monolayer in the presence of multi-electrostatic barriers are theoretically investigated using the transfer matrix method (TMM). The transmission coefficient, conductance, and Fano factor are evaluated as a function of the number and width of the barriers, angle/energy of incidence, as well as the applied potential at each barrier. We find that the transmission coefficient presents a series of resonances that depends on the number and widths of the barriers. Furthermore, we show that the resonant states can be suppressed for larger incidence angles and barrier widths and tuned towards lower energies. Consequently, the proposed structure can be used to fabricate new optoelectronic devices based on (ON/OFF) states as tunable field-effect transistors.

Correction: Electronic conductance and thermopower of single-molecule junctions of oligo(phenyleneethynylene) derivatives

Correction for ‘Electronic conductance and thermopower of single-molecule junctions of oligo(phenyleneethynylene) derivatives’ by Hervé Dekkiche et al., Nanoscale, 2020, 12, 18908–18917, DOI: 10.1039/D0NR04413J.

MXene-encapsulated hollow Fe3O4 nanochains embedded in N-doped carbon nanofibers with dual electronic pathways as flexible anodes for high-performance Li-ion batteries

The flexible Fe3O4@MXene/CNFs electrode can efficiently enhance the adsorption of Li+, and improve the electronic conductance and ion transfer rate. The nanochains-like Fe3O4@MXene/CNFs electrodes constitute distinctive dual electronic pathways.

Investigation of Formaldehyde Adsorption on Carbon Nanotubes by Density Functional Theory

Background: Formaldehyde (HCOH) is the most abundant airborne carbonyl indoor volatile organic compound (VOC), which is well-known to cause serious health effects such as respiratory system disease, immune system disorders, and central nervous system damage. Methods: The interaction between HCOH and intrinsic, congeners of Au, Ag, Cu-doped SWCNTs were investigated by density functional theory (DFT) to evaluate the detection of formaldehyde. Results: The results demonstrated that the less adsorption on the surface of intrinsic SWCNT, an HCOH molecule tended to be chemisorbed to the Au, Ag, and Cu atoms of doped SWCNT with larger binding energy of 0.4-0.8 eV and smaller binding distance of 1.9-2.3 Å. Furthermore, charge transfer and density of state studies indicated tha t the electronic properties changed evidently in the most stable HCOH-doped SWCNT systems, mainly at the region of -5.5 to -4.5 eV and Fermi level. Conclusion: More importantly, the adsorption of HCOH affected the electronic conductance of doped SWCNT. It is expected that the results obtained in this study could provide a useful theoretical guidance for the investigation of molecular films interface bonding and design of HCOH sensing devices.