Azulenequinone undergoes destructive quantum interference that leads to molecular switching behavior, as demonstrated by a combined first principles calculations and diagrammatic approaches.
Nanoscale materials with inter-correlation characteristics are fundamental for developing high performance devices and applications. Hence theoretical research into unprecedented two dimensional (2D) materials is crucial for understanding especially when piezoelectricity...
The redox switching of doped 1,5-azulenequinones/hydroquinones wired between gold electrodes is investigated using density functional theory and the nonequilibrium Green's function. Their electronic transport properties when separately doped with nitrogen and boron as well as co-doping of these atoms are examined. The results illustrate a significant enhancement of the current at low bias voltage in some of the 12 doped studied systems, leading to "switching on" the transmission, where the greatest switching ratio is 18. These systems also exhibit a modest rectification in which the greatest rectification ratio is 4. The significance of the position of the doped atom and the functional group on the switching behavior is analyzed through the transmission spectra and molecular orbitals. The present study broadens knowledge of organic redox switching bringing in potential diverse options for future molecular electronic circuit components.
Using first-principles calculations, we investigate the electron transport properties of monolayers of phosphorene and molybdenum disulfide (MoS 2 ) for use as potential hydrogen peroxide sensors. Excessive production of hydrogen peroxide (H 2 O 2 ) in the human body can be an indication of disease. Thus, the availability of a cost-effective and simple to use sensor with single molecule sensitivity is of high importance. Using the DFT-NEGF approach (density functional theory together with the nonequilibrium green functional formalism), we find that the adsorption of hydrogen peroxide on the two-dimensional (2D) monolayers display distinctive electron transmission and current−voltage characteristics compared to the pristine substrates, with phosphorene exhibiting the greater effect. This indicates that these structures could serve as potential H 2 O 2 sensors. The atomic mechanisms responsible are identified through calculation of the density of states, electronic band gap, molecular projected self-consistent Hamiltonian states, and charge transfer.
In this work, we explore the impact of twisting (rotational stacking) on the vertical charge transfer in a graphene−phosphorene bilayer using density functional theory (DFT) and on electron transport in the plane of the bilayer using DFT and the non-equilibrium Green's function approach. We examine the bilayers with twist angles 0, 9.1, 13.3, and 44.1°and find a significant drop in charge transfer when the twist angle changes from 0 to >0°. We also identify an anisotropy of the current with regard to the twist angle, as well as direction, in the plane of the bilayer structures. Such interesting features could have an impact on enhancing the applications of two-dimensional twisted structures in nanoelectronics.
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