Transition Metal (Co, V, W, Zr) Single-Atom Decorated Biphenylene for Enhancing the Sensing Performance of SF6 Decomposition Molecules.

The highly sensitive gas sensors used to monitor the decomposition of toxic gases in the dielectric materials of electrical equipment are vital in preventing safety problems arising from corrosion of the equipment. Recently, biphenylene (BPN) has been prepared through surface interpolymer hydrofluorination (HF zipper) reaction, whereas potential gas-sensitive devices based on the BPN monolayer have lacked in-depth investigation. The stable geometries, adsorption energies, interlayer distances, and charge transfers of small molecules of toxic gases (H2S, SO2, SOF2, SO2F2) produced by SF6 chalcogenide molecules of decomposition adsorbed on the original BPN monolayer are systematically researched by using nonequilibrium Green's function methods and density functional theory. The results indicated that all small molecules adsorbed on the BPN monolayer are physisorbed, while the type of adsorption turned from physisorption to chemisorption when BPN carried out adsorption with adsorbing a transition metal atom (TMA). In addition, the characteristics of current-voltage (I-V) curves of H2S and SO2 based on the TMA-BPN gas sensors revealed that the currents in BPN-based gas sensors displayed an obvious anisotropy, and the currents in the zigzag direction are larger than that in the armchair orientation regardless of the molecular adsorption cases. Moreover, the difference of currents for TMA-decorated BPN sensors changed more remarkably before and after the adsorption of H2S and SO2 in the zigzag direction. This work offers insights into the design of gas-sensitive devices through the adsorption of small molecules on the TMA-decorated BPN monolayer.

Effect of vacancy defects on anisotropic electronic transport behaviors of CoN4C2based 2D devices: a first-principles study.

The strong anisotropic electronic transport properties of the single-atom-thick material CoN4C2monolayer hold immense importance for the advancement of the electronics industry. Using density functional theory combined with non-equilibrium Green's function systematically studied the electronic structural properties and anisotropic electronic transport properties of the CoN4C2monolayer. The results show that Co, N, and C single-atom vacancy defects do not change the electronic properties of the CoN4C2monolayer, which remains metallic. The pristine device and the devices composed of Co, N single-atom vacancy defects exhibit stronger electronic transport along the armchair direction than the zigzag direction, which exhibit strong anisotropy, and a negative differential resistance (NDR) effect can be observed. In contrast to the results mentioned above, the device with C single-atom vacancy defects only exhibits the NDR effect. Among them, the device with the N single-atom vacancy defect regime exhibits the strongest anisotropy, with anIZ/IAof up to 7.95. Moreover, based on the strongest anisotropy exhibited by N single-atom vacancy defects, we further studied the influence of different sites of the N-atom vacancy on the electronic transport properties of the devices. The results indicate that N-1, N-2, N-3, N-12, N-23, N-123, N-1234, and N-12345 model devices did not change the high anisotropy and NDR effect of the device, and among them the N-1234 exhibits the strongest anisotropy, theIZ/IAreaches 6.12. A significant NDR effect is also observed for the electronic transport along the armchair direction in these devices. However, the current gradually decreases as an increase of the number of N defects. These findings showcase the considerable potential for integration of the CoN4C2monolayer in switching devices and NDR-based multifunctional nanodevices.

Design and analysis of a 2D grapheneplus (G+)-based gas sensor for the detection of multiple organic gases.

A new member of the 2D carbon family, grapheneplus (G+), has demonstrated excellent properties, such as Dirac cones and high surface area. In this study, the electronic transport properties of G+, NG+, and BG+ monolayers in which the NG+/BG+ can be obtained by replacing the center sp3 hybrid carbon atoms of the G+ with N/B atoms, were studied and compared using density functional theory and the non-equilibrium Green's function method. The results revealed that G+ is a semi-metal with two Dirac cones, which becomes metallic upon doping with N or B atoms. Based on the electronic structures, the conductivities of the 2D G+, NG+ and BG+-based nanodevices were analyzed deeply. It was found that the currents of all the designed devices increased with increasing the applied bias voltage, showing obvious quasi-linear current-voltage characteristics. IG+ was significantly higher than ING+ and IBG+ at the same bias voltage, and IG+ was almost twice IBG+, indicating that the electron mobility of G+ can be controlled by B/N doping. Additionally, the gas sensitivities of G+, NG+, and BG+-based gas sensors in detecting C2H4, CH2O, CH4O, and CH4 organic gases were studied. All the considered sensors can chemically adsorb C2H4 and CH2O, but there were only weak van der Waals interactions with CH4O and CH4. For chemical adsorption, the gas sensitivities of these sensors were considerably high and steady, and the sensitivity of NG+ to adsorb C2H4 and CH2O was greater as compared to G+ and BG+ at higher bias voltages. Interestingly, the maximum sensitivity difference for BG+ toward C2H4 and CH2O was 17%, which is better as compared to G+ and NG+. The high sensitivity and different response signals of these sensors were analyzed by transmission spectra and scattering state separation at the Fermi level. Gas sensors based on G+ monolayers can effectively detect organic gases such as C2H4 and CH2O, triggering their broad potential application prospects in the field of gas sensing.

A Comparative Study of the Electronic Transport and Gas-Sensitive Properties of Graphene+, T-graphene, Net-graphene, and Biphenylene-Based Two-Dimensional Devices.

The electronic transport properties of the four carbon isomers: graphene+, T-graphene, net-graphene, and biphenylene, as well as the gas-sensing properties to the nitrogen-based gas molecules including NO2, NO, and NH3 molecules, are systematically studied and comparatively analyzed by combining the density functional theory with the nonequilibrium Green's function. The four carbon isomers are metallic, especially with graphene+ being a Dirac metal due to the two Dirac cones present at the Fermi energy level. The two-dimensional devices based on these four carbon isomers exhibit good conduction properties in the order of biphenylene > T-graphene > graphene+ > net-graphene. More interestingly, net-graphene-based and biphenylene-based devices demonstrate significant anisotropic transport properties. The gas sensors based on the above four structures all have good selectivity and sensitivity to the NO2 molecule, among which T-graphene-based gas sensors are the most prominent with a maximum ΔI value of 39.98 µA, being only three-fifths of the original. In addition, graphene+-based and biphenylene-based gas sensors are also sensitive to the NO molecule with maximum ΔI values of 29.42 and 25.63 µA, respectively. However, the four gas sensors are all physically adsorbed for the NH3 molecule. By the adsorption energy, charge transfer, electron localization functions, and molecular projection of self-consistent Hamiltonian states, the mechanisms behind all properties can be clearly explained. This work shows the potential of graphene+, T-graphene, net-graphene, and biphenylene for the detection of toxic molecules of NO and NO2.

Spin-resolved transport of multifunctional C18molecule-based nanodevices: a first-principles study.

As is well known, Kasieret alfirst synthesized a cyclic molecule C18, as characterized by high-resolution atomic force microscopy, is a polyalkylene structure in which the 18 carbon atoms are linked by alternating single and triple bonds Kaiseret al(2019Science3651299-301). Early studies have found that the C18molecule has semiconducting properties, suggesting that a similar straight-chain carbon structure could become a molecular device. Inspired by this, an analysis of spin-resolved electronic transport of nanodevices made by C18 sandwiched between zigzag graphyne nanoribbon leads or zigzag graphene nanoribbon leads presents here. The computational results demonstrate that a good spin-filtering effect, spin rectifying effect and an obvious negative differential resistance behavior in designed model devices can be obtained. Moreover, a stable dual-spin filtering effect or diode effect can be occurred in considered model devices with leads in an antiparallel state. The intrinsic mechanisms of molecular nanodevices are explained in detail by analyzing the transmission spectrum under different bias voltage, local density of states, molecular projection Hamiltonian, Current-Voltage (I-V) characteristics, transmission pathways,et al. These results are particularly significant for the development of multifunctional spintronic nanodevices.

Multifunctional 2D g-C4N3/MoS2 vdW Heterostructure-Based Nanodevices: Spin Filtering and Gas Sensing Properties.

Two-dimensional (2D) magnetic materials are the key to the development of the new generation in spintronics technology and engineering multifunctional devices. Herein, the electronic, spin-resolved transmission, and gas sensing properties of the 2D g-C4N3/MoS2 van der Waals (vdW) heterostructure have been investigated by using density functional theory with non-equilibrium Green's function method. First, the g-C4N3/MoS2 vdW heterostructure demonstrates ferromagnetic half-metallicity and superior adsorption capacity for gas molecules. The spin-dependent electronic transport of the g-C4N3/MoS2-based nanodevice is obviously regulated by parallel or anti-parallel spin configuration in electrodes, leading to perfect single-spin conduction behavior with a nearly 100% spin filtering efficiency, a negative differential resistance effect, and other interesting electrical transport phenomena. Moreover, g-C4N3/MoS2 exhibits directional dependency and strong transport anisotropic behavior under bias windows, indicating that the electric current propagates more easily through the vertical direction than the horizontal direction. The physical mechanisms are revealed and analyzed by presenting the bias-dependent transmission spectra in combination with the projected local device density of states. Finally, the g-C4N3/MoS2-based gas sensor is more sensitive to CO, NO, NO2, and NH3 molecules with the chemisorption type. The strong chemical adsorption leads to the formation of electrons on the local scattering center and ultimately affects the transport properties, resulting in the maximum gas sensitivity reaching 6.45 for NO at the bias of 0.8 V. This work not only reveals that the g-C4N3/MoS2 vdW heterostructure with high anisotropy, perfect spin filtering, and outstanding gas sensitivity is a promising 2D material but also provides an insight into the further application in futuristic electronic nanodevices.

High switching ratio and inorganic gas sensing performance in BeN4based nanodevice: a first-principles study.

Recently, Dirac material BeN4has been synthesized by using laser-heated diamond anvil-groove technology (Bykovet al2021Phys. Rev. Lett.126175501). BeN4layer, i.e. beryllonitrene, represents a qualitatively class of two-dimensional (2D) materials that can be built of a metal atom and polymeric nitrogen chains, and hosts anisotropic Dirac fermions. Enlighten by this discovered material, we study the electronic structure, anisotropic transport properties and gas sensitivity of 2D BeN4using the density functional theory combined with non-equilibrium Green's function method. The results manifest that the 2D BeN4shows a typical semi-metallic property. The electronic transport properties of the intrinsic BeN4devices show a strong anisotropic behavior since electrons transmitting along the armchair direction is much easier than that along the zigzag direction. It directly results in an obvious switching characteristic with the switching ratio up to 105. Then the adsorption characteristics indicate that H2S, CO, CO2and H2molecules are physisorption, while the NH3, NO, NO2, SO2molecules are chemisorption. Among these chemisorption cases, the 2D gas sensor devices show an extremely high response for SO2recognition, and the high anisotropy of the original 2D BeN4device still maintains after adsorbing gas molecules. Finally, high switching ratio and inorganic gas sensing performance of BeN4monolayer could be clearly understood with local density of states, bias-dependent spectra, scattered state distribution. In general, the results indicate that the designed BeN4devices have potential practical application in high-ratio switching devices and high gas-sensing molecular devices.