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In this work, we investigate the electronic transport properties of a graphene allotrope composed of 5–6-7 carbon aromatic rings called phagraphene and compare with the results of the transition-voltage spectroscopy (TVS) and propose the behavior at low voltage characteristic of a topological insulator. Phagraphene properties were compared to those of graphene in a zigzag nanoribbon configuration, zigzag graphene vs zigzag phagraphene nanoribbon (zzGNR and zzPGNR). The molecular geometry and the electronic properties were calculated by density functional theory (DFT) without spin, and the electronic transport and TVS were obtained by means of DFT combined with non-equilibrium Green´s function when we couple the optimized geometry of zzGNR and zzPGNR to the leads (left and right), forming the molecular junction that will be subjected to the action of an external bias voltage (Ve) to generate the molecular device. The results exhibit (i) a metal-insulator transition when Ve is increased until Ve = 1.4 V which corresponds to the nonlinear region (resonance), showing the field effect transistor behaviour for zzGNR junctions; and (ii) two nonlinear regions (two negative differential resistances), showing a resonant tunnel diode behaviour with two operation windows (Ve = 0.5 V and Ve = 1.7 V) for the zzPGNR junction. In addition, the zzPGNR junction exhibits topological insulator characteristics upon introducing topological defects such as pentagons and heptagons in the hexagonal lattice of graphene, and when Ve = 1.7 V, there occurs a topological insulator-metal transition that can be seen in the behaviour of the density of states, transmittance, and frontier molecular orbitals with Ve. [ABSTRACT FROM AUTHOR]

We have investigated optical and transport properties of the molecular structure 2,3,4,5-tetraphenyl-1-phenylethynyl-cyclopenta-2,4-dienol experimentally and theoretically. The optical spectrum was calculated using Hartree-Fock-intermediate neglect of differential overlap-configuration interaction model. The experimental photoluminescence spectrum showed a peak around 470 nm which was very well described by the modeling. Electronic transport measurements showed a diode-like effect with a strong current rectification. A phenomenological microscopic model based on non-equilibrium Green's function technique was proposed and a very good description electronic transport was obtained. [ABSTRACT FROM AUTHOR]

We describe experimental and theoretical studies of the third-order nonlinear optical coefficients of methyl orange solutions under different pH conditions. A combination of semiempirical and ab initio methods was adopted to investigate the most stable geometrical structures possible for this molecule. The experimental data obtained using the Z-scan technique for the third-order nonlinear optical properties of this compound has allowed the determination of the nonlinear refractive index and nonlinear absorption coefficient under picosecond excitation in the visible (532 nm) spectral region. From those experimental results, the second hyperpolarizability of methyl orange was inferred both for acidic and alkaline solutions. Comparison of these values to the results predicted by semiempirical methods suggests that even at low pH, when the probability of cis-trans isomerization is increased, the trans conformation of the methyl orange molecule should dominate the nonlinear spectra of this compound. The theoretical results were used as an auxiliary tool to identify possible trends on the nonlinear properties changes as a function of the distinct molecular conformations adopted by the methyl orange molecule under different pH conditions. [ABSTRACT FROM AUTHOR]

We report results from a semiempirical investigation of the charge distribution and dipole moments of the ground state and first excited states of the all - trans and 13- cis retinoic aldehydes. We also calculate the theoretical absorption spectra of these molecules at the INDO/S-CI level with geometrices fully optimized by the PM3/CI method. [ABSTRACT FROM AUTHOR]

We predicted the existence of five carbon nanoribbons based on POPGraphene, by first-principles calculations. We investigated the role of the shape of the edges in stability, structural, electronic, and transport properties. Density functional theory (DFT) was implemented to relax the unit cell nanoribbons, and DFT combined with non-equilibrium Greens functions was used to obtain the transport properties of molecular devices. Our results strongly suggest that all nanoribbons are stable, and can be feasibly obtained through experiment. Furthermore, the edge termination with pentarings is an important factor in the stability of nanoribbons. The electronic properties show that the three zigzag nanoribbons have a metallic behavior and the two armchair ones are semiconductors, but with a very tiny indirect bandgap of 0.053 eV and 0.050 eV. The transport properties show that the presence of partially filled steep bands crossing deeper into the Fermi level triggers high conductivity in molecular devices and the presence of flat bands decreases the device conductivity. The presence of sub-bandgap regions triggers the rise of negative differential resistance (NDR) regions in the device operation. The molecular device behavior is strongly dependent on the shape of the edges, presenting characteristics of field effect transistors (FETs), lighting emitting diodes (LEDs), or resonant tunneling diodes (RTDs), depending on the edge termination and operation range.

POPGraphene is a theoretically predicted 2D carbon allotrope which presents a unit cell with 5-8-5 carbon rings. It presents metallic behavior and has a low diffusion energy barrier, which suggests applications as an anode material in batteries. Motivated by the fact that nanoribbons present different properties to their 2D counterparts, in this work two kinds of POPGraphene nanoribbons were proposed, with (POPGNRH) and without (POPGNR) hydrogen edge passivation, and their electronic and transport properties were investigated, in order to characterize them and verify the influence of hydrogen edge passivation. Density functional theory was employed for structure optimization and combined with the Non-Equilibrium Green's Function to obtain the electronic transport properties. We predict that both nanoribbons are stable and can be obtained experimentally. Furthermore, hydrogen passivation reduces the bands around the Fermi level and shift them toward the region of negative energies, which can be seen from the presence of NDR in the transport properties of the hydrogenated device. The electronic transport properties suggest that POPGNR shows Field effect transistor behavior in the analyzed range and POPGNRH shows the same behavior, but in the range of -0.70 V to 0.70 V. Also, due to the presence of NDR, POPGNRH presents Resonant Tunneling Diode behavior in the range of ±0.70 V to ±1.00 V. Therefore, the results suggest applications for both nanoribbons in the field of molecular electronics.

We present a careful analysis of the electron transport in a variety of steroid derivatives attached among Au (111) electrodes. Our discussion is based on the non-equilibrium Green's function formalism coupled to the density functional theory, as well as appropriate parameters, such as the current-voltage behavior, differential conductance, rectification ratio, transmittance, the projected density of states, and the corresponding eigenchannels. The systems investigated present antagonistic features. While the cholesterol has no appreciable electrical rectification and works as an insulator, cortisol presents an evident diode-like behavior with an intense micro-ampere current with a strong peak at ca. 0.3 eV. This characteristic is a consequence of the systematic remotion of saturated carbon chains, and the inclusion of oxygen atoms. These results can help to understand biological processes involving these molecules besides designing new devices for applications in molecular electronics., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could influence the work reported in this manuscript., (Copyright © 2020 Elsevier Inc. All rights reserved.)

We have investigated electron tunneling through two one-dimensional (1D) molecular junctions based on first-principles simulations using the density functional theory combined with the non-equilibrium Green's functions methodology. The first junction, composed of left and right carbyne wire electrodes with a sodium atom in between, is atomically thin. The second one is quasi-one-dimensional (quasi-1D) and consists of two single-wall carbon nanotube electrodes, closed on the tips and again a sodium atom in the scattering region. Although the bridging atom bonds weakly to the electrodes in both systems, it strongly affects the electronic transport properties, such as electron transmission, current-voltage relation, differential conductance, density of states and eigenchannels. This is demonstrated by comparing with the results obtained from the corresponding systems for both the 1D and the quasi-1D junctions in the absence of the central sodium atom. The revealed transport properties are sensitive to the molecular geometry. This helps future molecular electronic device design.

In this paper, we present a study based on extended Hückel (ETH) and the Green function of the electron transport in a graphenenanoribbon with a nanopore oxidized in the middle. We con- sider several types of oxidation:hydroxyl, carboxyl and ketone groups adsorbed in edges, pore and surface of the riddon. The results indicate that nanoribbons with medium and high oxidation are more thermally stable than the low oxidation nanoribon that shows greater sensitivity at 120 °C. Finally, Ohmic and Negative Differential Resistance (NDR) were obtained from I(V) curves, thus was possible determine the current peaks and threshold voltages (V(Th1) < V(Th2) < V(Th3) < V(Th4)), which correspond to quantum transport of the nanoribbon not oxidized, high-oxy, med-oxy and low-oxy, respectively, so creating two nanoconstrictions as well as two regions of quantum confinement.

We have investigated electronic transport in a single-molecule junction composed of a biphenyl molecule attached to a p-doped semiconductor and metallic carbon nanotube leads. We find that the current-voltage characteristics are asymmetric as a result of the different electronic natures of the right and left leads, which are metallic and semiconducting, respectively. We provide an analysis of transition voltage spectroscopy in such a system by means of both Fowler-Nordheim and Lauritsen-Millikan plots; this analysis allows one to identify the positions of resonances and the regions where the negative differential conductance occurs. We show that transmittance curves are well described by the Fano lineshape, for both direct and reverse bias, demonstrating that the frontier molecular orbitals are effectively involved in the transport process. This result gives support to the interpretation of transition voltage spectroscopy based on the coherent transport model.

Agglomerated nanocomposites based on Aluminum/Carbon Nanotubes (AI/CNT) were produced by an arc discharge technique under argon/acetone atmosphere and ultrasonically dispersed in distilled water to form an ink-like composite. This ink was spread onto commercial paper to produce a conductive thick film. Experimental results show that the electrical resistance of Al/CNT nanocomposite on paper changes when a mechanical stress and/or heat is applied. The multi-sensory properties obtained are the following: (i) piezoresistive effect, electrical resistance shows linear dependence with pressure intensity at room temperature; (ii) polynomial relationship between electrical resistance and temperature; and (iii) high accuracy thermal sensor compared to a K type thermocouple at 25 degrees C. The nanocomposite and paper morphology was analyzed by Scanning Electron Microscopy with Energy Dispersive Spectrometry (SEM/EDS) and a favorable surface for physisorption was observed. Transmission Electron Microscopy (TEM) was utilized for Al/CNT agglomerated indicating that the ink paper based on nanocomposite shows good performance as a thermo-piezoresistive sensor.

In this work we investigate a system composed by a bundle of carbon nanotube (BuCNT) confronted with fatty acid surrounded. The system consists of a rigid open nanotube and the oleic acid (OA) working as probe relaxing due the interaction with BuCNT. The OA has in his form an asymmetric shape with COOH termination provoking a close BuCNT interaction mainly by van der Waals (vdW) force field. The simulations were performed by classical molecular dynamics coupled with quantum mechanics Hartree-Fock simulations with standard parameterizations. Our results show that these BuCNT are dynamically stable and it shows a preferential interaction position with OA resulting in two features: (i) when the OA terminated with CH2 is closer to open extremity of BuCNT, the OA is repelled; and (ii) when the OA terminated with COOH is closer to open extremity of BuCNT, the OA is encapsulated by them. These simulations can be utilized as a tool for the constructions of efficient molecular sieves.

We investigate theoretically the charge accumulated Q in a three-terminal molecular device in the presence of an external electric field. Our approach is based on ab initio Hartree-Fock and density functional theory methodology contained in Gaussian package. Our main finding is a negative differential resistance (NDR) in the charge Q as a function of an external electric field. To explain this NDR effect we apply a phenomenological capacitive model based on a quite general system composed of many localized levels (that can be LUMOs of a molecule) coupled to source and drain. The capacitance accounts for charging effects that can result in Coulomb blockade (CB) in the transport. We show that this CB effect gives rise to a NDR for a suitable set of phenomenological parameters, like tunneling rates and charging energies. The NDR profile obtained in both ab initio and phenomenological methodologies are in close agreement.

The conductive blend of the poly (3,4-ethylene dioxythiophene) and polystyrene sulfonated acid (PEDOT-PSS) polymers were doped with Methyl Red (MR) dye in the acid form and were used as the basis for a chemiresistor sensor for detection of ethanol vapor. This Au | Polymers-dye blend | Au device was manufactured by chemical vapor deposition and spin-coating, the first for deposition of the metal electrodes onto a glass substrate, and the second for preparation of the organic thin film forming ∼1.0 mm2 of active area. The results obtained are the following: (i) electrical resistance dependence with atmospheres containing ethanol vapor carried by nitrogen gas and humidity; (ii) sensitivity at 1.15 for limit detection of 26.25 ppm analyte and an operating temperature of 25 °C; and (iii) the sensing process is quickly reversible and shows very a low power consumption of 20 μW. The thin film morphology of ∼200 nm thickness was analyzed by Atomic Force Microscopy (AFM), where it was observed to have a peculiarly granulometric surface favorable to adsorption. This work indicates that PEDOT-PSS doped with MR dye to compose blend film shows good performance like resistive sensor.

We theoretically investigate the electronic charge transport in a molecular system composed of a donor group (dinitrobenzene) coupled to an acceptor group (dihydrophenazine) via a polyenic chain (unsaturated carbon bridge). Ab initio calculations based on the Hartree-Fock approximations are performed to investigate the distribution of electron states over the molecule in the presence of an external electric field. For small bridge lengths (n=0-3) we find a homogeneous distribution of the frontier molecular orbitals, while for n>3 a strong localization of the lowest unoccupied molecular orbital is found. The localized orbitals in between the donor and acceptor groups act as conduction channels when an external electric field is applied. We also calculate the rectification behavior of this system by evaluating the charge accumulated in the donor and acceptor groups as a function of the external electric field. Finally, we propose a phenomenological model based on nonequilibrium Green's function to rationalize the ab initio findings.