Search Results (43)

Graphyne, a hypothetical carbon allotrope comprising sp and sp² hybridized carbon atoms, has garnered significant attention for its potential applications in next-generation technologies. Unlike graphene, graphyne’s distinctive acetylenic linkages endow it with a tunable electronic structure, directional charge transport, and superior mechanical flexibility. This review delves into the structural variety, theoretical underpinnings, and burgeoning experimental endeavors associated with various graphyne allotropes, including α-, β-, γ-, and 6,6,12-graphyne. It examines synthesis methods, structural and electronic characteristics, and the material’s prospective roles in diverse fields, such as nanoelectronics, transistors, hydrogen storage, and desalination. Additionally, it highlights the use of computational modeling techniques—density functional theory (DFT), GW approximation, and nonequilibrium Green’s function (NEGF)—to anticipate and validate properties without fully scalable experimental data. Despite substantial theoretical progress, the practical implementation of graphyne-based devices faces several challenges. By critically assessing current research and identifying strategic directions, this review underscores graphyne’s potential to revolutionize advanced materials science. Full article

We propose a DNA nucleobase sequencing device composed of zigzag graphene nanoribbon electrodes connected with a porphyrin molecule via carbon chains (GEPM). The connecting geometry between the nanoribbons with an even width number and the carbon chains is laterally symmetric to filter out electrons of specific modes. Various properties of the GEPM and of the GEPM + nucleobase systems, such as interaction energies, charge density differences, spin-differential electronic densities, and electric currents, are investigated using the density functional theory (DFT) combined with the non-equilibrium Green’s function (NEGF) method. The results show that the GEPM device holds promise for DNA sequencing with the measurement of the electric signals through it. The four nucleobases—adenine (A), cytosine (C), guanine (G), and thymine (T)—can be efficiently distinguished based on the conductance and current sensitivity when they are located on the porphyrin molecule of the GEPM device. The symmetry of the connecting geometry between the carbon chains and the nanoribbons selects Bloch states with specific symmetry to pass through the device and results in broad transmission valleys or gaps. In addition, the edge magnetism of graphene nanoribbons can further manipulate the transmission and then the sequencing effects. The device exhibits extremely high conductance sensitivity in the parallel magnetic configuration. This study explores the possible advantage of this technology compared with conventional nanopore sequencing devices and potentially expands the variety of available sequencing structures. Full article

In the framework of the quantum theory of many-particle systems, we study the compatibility of approximated non-equilibrium Green’s functions (NEGFs) and of approximated solutions of the Dyson equation with a modified continuity equation of the form ${\partial }_t⟨\rho ⟩+(1-\gamma )\nabla ·⟨\mathbf{J}⟩=0$. A continuity equation of this kind allows the e.m. coupling of the system in the extended Aharonov–Bohm electrodynamics, but not in Maxwell electrodynamics. Focusing on the case of molecular junctions simulated numerically with the Density Functional Theory (DFT), we further discuss the re-definition of local current density proposed by Wang et al., which also turns out to be compatible with the extended Aharonov–Bohm electrodynamics. Full article

This paper presents the results of quantum-chemical modeling performed by the Density Functional-Based Tight Binding (DFTB) method to investigate the change in the band structure of hybrid materials based on carbon nanotubes and unsubstituted, tetra-, or octa-halogen-substituted zinc phthalocyanines upon the adsorption of ammonia molecules. The study showed that the electrical conductivity of these materials and its changes in the case of interaction with ammonia molecules depend on the position of the impurity band formed by the orbitals of macrocycle atoms relative to the forbidden energy gap of the hybrids. The sensor response of the hybrids containing halogenated phthalocyanines was lower by one or two orders of magnitude, depending on the number of substituents, compared to the hybrid with unsubstituted zinc phthalocyanine. This result was obtained by calculations performed using the nonequilibrium Green’s functions (NEGF) method, which demonstrated a change in the electrical conductivity of the hybrids upon the adsorption of ammonia molecules. The analysis showed that in order to improve the sensor characteristics of CNT-based hybrid materials, preference should be given to those phthalocyanines in which substituents contribute to an increase in HOMO energy relative to the unsubstituted macrocycles. Full article

Gate dielectrics are essential components in nanoscale field-effect transistors (FETs), but they often face significant instabilities when exposed to harsh environments, such as radioactive conditions, leading to unreliable device performance. In this paper, we evaluate the performance of ultrascaled transition metal dichalcogenide (TMD) FETs equipped with vacuum gate dielectric (VGD) as a means to circumvent oxide-related instabilities. The nanodevice is computationally assessed using a quantum simulation approach based on the self-consistent solutions of the Poisson equation and the quantum transport equation under the ballistic transport regime. The performance evaluation includes analysis of the transfer characteristics, subthreshold swing, on-state and off-state currents, current ratio, and scaling limits. Simulation results demonstrate that the investigated VGD TMD FET, featuring a gate-all-around (GAA) configuration, a TMD-based channel, and a thin vacuum gate dielectric, collectively compensates for the low dielectric constant of the VGD, enabling exceptional electrostatic control. This combination ensures superior switching performance in the ultrascaled regime, achieving a high current ratio and steep subthreshold characteristics. These findings position the GAA-VGD TMD FET as a promising candidate for advanced radiation-hardened nanoelectronics. Full article

In this paper, we report the growth of high-quality ${\mathrm{In}}_{0.59}{\mathrm{Ga}}_{0.41}\mathrm{As}/{\mathrm{In}}_{0.37}{\mathrm{Al}}_{0.63}\mathrm{As}$ strain-balanced quantum cascade lasers (QCLs) in the low-pressure MOCVD production type multi-wafer planetary reactor addressing, in particular, quality and scaled manufacturing issues. Special attention was given to achieving the sharp interfaces (IFs), by optimizing the growth interruptions time and time of exposure of InAlAs layer to oxygen contamination in the reactor, which all result in extremely narrow IFs width, below 0.5 nm. The lasers were designed for emission at $7.7\mu$m. The active region was based on diagonal two-phonon resonance design with 40 cascade stages. For epitaxial process control, the High Resolution X-Ray Diffraction (HR XRD) and Transmission Electron Microscopy (TEM) were used to characterize the structural quality of the QCL samples. The grown structures were processed into mesa Fabry-Perot lasers using dry etching RIE ICP processing technology. The basic electro-optical characterization of the lasers is provided. We also present results of Green’s function modeling of QCLs and demonstrate the capability of non-equilibrium Green’s function (NEGF) approach for sophisticated, but still computationally effective simulation of laser’s characteristics. The sharpness of the grown IFs was confirmed by direct measurements of their chemical profiles and as well as the agreement between experimental and calculated wavelength obtained for the bandstructure with ideally abrupt (non-graded) IFs. Full article

The problems of disorder and insufficient system length are generally regarded as central problems in the realization of Majorana zero modes (MZM), which are a promising platform for realizing fault-tolerant topological quantum computing (TQC). In this work, we analyze eigenenergy spectra and transport properties of finite Kitaev chains using quantum transport simulations in a wide design space of hopping amplitude (t), superconductor pairing (Δ), and electrochemical potential. Our goal is to determine critical or minimum acceptable chain lengths to obtain oscillation-free MZMs with suitable microsecond coherence times, and observable zero-bias conductance peaks (ZBCP) quantized almost at ~2e²/h. Due to qualitative equivalence of the Kitaev and Oreg–Lutchyn models, we approximately determine the foreseeable critical length of topological superconducting nanowires (TS NWs) as well. We find that the ZBCP length requirement is looser in comparison to the limit imposed by the coherence time. For a large t/Δ mismatch of ~40 corresponding to the experimental TS NWs, the first condition sets the minimum length to 344 sites (≈5.5 μm), while the second condition requires 605 sites (≈9.7 μm). The calculated lengths are far from the reported experimental hybrid device dimensions, explaining difficulties in observing MZMs in TS NWs fabricated so far. Nonetheless, a decreasing t/Δ mismatch allows for shorter systems, which argues in favor of the proximitized quantum dot path for MZMs in a solid-state system. Full article

The reversible photo-induced conformation transition of a single molecule with a [5]helicene backbone has garnered considerable interest in recent studies. Based on such a switching process, one can build molecular photo-driven switches for potential applications of nanoelectronics. But the achievement of high-performance reversible single-molecule photoswitches is still rare. Here, we theoretically propose a 13,14-dimethylcethrene switch whose photoisomerization between the ring-closed and ring-open forms can be triggered by ultraviolet (UV) and visible light irradiation. The electronic structure transitions and charge transport characteristics, concurrent with the photo-driven electrocyclization of the molecule, are calculated by the non-equilibrium Green’s function (NEGF) in combination with density functional theory (DFT). The electrical conductivity bears great diversity between the closed and open configurations, certifying the switching behavior and leading to a maximum on–off ratio of up to 10³, which is considerable in organic junctions. Further analysis confirms the evident switching behaviors affected by the molecule–electrode interfaces in molecular junctions. Our findings are helpful for the rational design of organic photoswitches at the single-molecule level based on cethrene and analogous organic molecules. Full article

This study explores the potential of MoS₂ monolayers as heavy metal sensors for As, Cd, Hg, and Pb using density functional theory (DFT) and Non-Equilibrium Green’s Function (NEGF) simulations. Our findings reveal that As and Pb adsorption significantly alters the surface structure and electronic properties of MoS₂, introducing impurity levels and reducing the band gap. Conversely, Cd and Hg exhibit weaker interactions with the MoS₂ surface. The MoS₂ monolayer sensors demonstrate exceptional sensitivity for all four target heavy metals, with values reaching 126,452.28% for As, 1862.67% for Cd, 427.71% for Hg, and 83,438.90% for Pb. Additionally, the sensors demonstrate selectivity for As and Pb through distinct response peaks at specific bias voltages. As and Pb adsorption also induces magnetism in the MoS₂ system, potentially enabling magnetic sensing applications. The MoS₂ monolayer’s moderate adsorption energy facilitates rapid sensor recovery at room temperature for As, Hg, and Cd. Notably, Pb recovery time can be significantly reduced at elevated temperatures, highlighting the reusability of the sensor. These results underscore the potential of MoS₂ monolayers as highly sensitive, selective, and regenerable sensors for real-time heavy metal detection. Full article

This study explores the potential of β-SnSe monolayers as a promising material for ozone (O₃) sensing using density functional theory (DFT) combined with the non-equilibrium Green’s function (NEGF) method. The adsorption characteristics of O₃ molecules on the β-SnSe monolayer surface were thoroughly investigated, including adsorption energy, band structure, density of states (DOSs), differential charge density, and Bader charge analysis. Post-adsorption, hybridization energy levels were introduced into the system, leading to a reduced band gap and increased electrical conductivity. A robust charge exchange between O₃ and the β-SnSe monolayer was observed, indicative of chemisorption. Recovery time calculations also revealed that the β-SnSe monolayer could be reused after O₃ adsorption. The sensitivity of the β-SnSe monolayer to O₃ was quantitatively evaluated through current-voltage characteristic simulations, revealing an extraordinary sensitivity of 1817.57% at a bias voltage of 1.2 V. This sensitivity surpasses that of other two-dimensional materials such as graphene oxide. This comprehensive investigation demonstrates the exceptional potential of β-SnSe monolayers as a highly sensitive, recoverable, and environmentally friendly O₃ sensing material. Full article

Using density functional theory combined with the first principles calculation method of non-equilibrium Green’s function (NEGF-DFT), we studied the thermoelectric (TE) characteristics of one-dimensional γ-graphdiyne nanoribbons (γ-GDYNRs). The study found that the thermal conductivity of γ-GDYNRs has obvious anisotropy. At the same temperature and geometrical size, the lattice thermal conductivity of zigzag-edged γ-graphdiyne nanoribbons (γ-ZGDYNRs) is much lower than that of armchair-edged γ-graphdiyne nanoribbons (γ-AGDYNRs). We disclose the underlying mechanism for this intrinsic orientation. That is, γ-AGDYNRs have more phonon dispersion over the entire frequency range. Furthermore, the orientation dependence increases when the width of the γ-GDYNRs decreases. These excellent TE properties allow armchair-edged γ-graphdiyne nanoribbons with a planar width of 1.639 nm (γ-Z(2)GDYNRs) to have a higher power factor and lower thermal conductivity, ultimately resulting in a significantly higher TE conversion rate than other γ-GDYNR structures. Full article

This paper investigates the performance of vacuum gate dielectric doping-free carbon nanotube/nanoribbon field-effect transistors (VGD-DL CNT/GNRFETs) via computational analysis employing a quantum simulation approach. The methodology integrates the self-consistent solution of the Poisson solver with the mode space non-equilibrium Green’s function (NEGF) in the ballistic limit. Adopting the vacuum gate dielectric (VGD) paradigm ensures radiation-hardened functionality while avoiding radiation-induced trapped charge mechanisms, while the doping-free paradigm facilitates fabrication flexibility by avoiding the realization of a sharp doping gradient in the nanoscale regime. Electrostatic doping of the nanodevices is achieved via source and drain doping gates. The simulations encompass MOSFET and tunnel FET (TFET) modes. The numerical investigation comprehensively examines potential distribution, transfer characteristics, subthreshold swing, leakage current, on-state current, current ratio, and scaling capability. Results demonstrate the robustness of vacuum nanodevices for high-performance, radiation-hardened switching applications. Furthermore, a proposal for extrinsic enhancement via doping gate voltage adjustment to optimize band diagrams and improve switching performance at ultra-scaled regimes is successfully presented. These findings underscore the potential of vacuum gate dielectric carbon-based nanotransistors for ultrascaled, high-performance, energy-efficient, and radiation-immune nanoelectronics. Full article

2D field-effect transistors (FETs) fabricated with transition metal dichalcogenide (TMD) materials are a potential replacement for the silicon-based CMOS. However, the lack of advancement in p-type contact is also a key factor hindering TMD-based CMOS applications. The less investigated path towards improving electrical characteristics based on contact geometries with low contact resistance (R_C) has also been established. Moreover, finding contact metals to reduce the R_C is indeed one of the significant challenges in achieving the above goal. Our research provides the first comparative analysis of the three contact configurations for a WSe₂ monolayer with different noble metals (Rh, Ru, and Pd) by employing ab initio density functional theory (DFT) and non-equilibrium Green’s function (NEGF) methods. From the perspective of the contact topologies, the R_C and minimum subthreshold slope (SS_MIN) of all the conventional edge contacts are outperformed by the novel non-van der Waals (vdW) sandwich contacts. These non-vdW sandwich contacts reveal that their R_C values are below 50 Ω∙μm, attributed to the narrow Schottky barrier widths (SBWs) and low Schottky barrier heights (SBHs). Not only are the R_C values dramatically reduced by such novel contacts, but the SS_MIN values are lower than 68 mV/dec. The new proposal offers the lowest R_C and SS_MIN, irrespective of the contact metals. Further considering the metal leads, the WSe₂/Rh FETs based on the non-vdW sandwich contacts show a meager R_C value of 33 Ω∙μm and an exceptional SS_MIN of 63 mV/dec. The two calculated results present the smallest-ever values reported in our study, indicating that the non-vdW sandwich contacts with Rh leads can attain the best-case scenario. In contrast, the symmetric convex edge contacts with Pd leads cause the worst-case degradation, yielding an R_C value of 213 Ω∙μm and an SS_MIN value of 95 mV/dec. While all the WSe₂/Ru FETs exhibit medium performances, the minimal shift in the transfer curves is interestingly advantageous to the circuit operation. Conclusively, the low-R_C performances and the desirable SS_MIN values are a combination of the contact geometries and metal leads. This innovation, achieved through noble metal leads in conjunction with the novel contact configurations, paves the way for a TMD-based CMOS with ultra-low R_C and rapid switching speeds. Full article

The transport properties of molecular devices based on carbon chains are systematically investigated using a combination of non-equilibrium Green’s function (NEGF) and density functional theory (DFT) first-principle methods. In single-carbon-chain molecular devices, a distinct even–odd behavior of the current emerges, primarily influenced by the density of states (DOS) within the chain channel. Additionally, linear, monotonic currents exhibit Ohmic contact characteristics. In ladder-shaped carbon-chain molecular devices, a notable current stabilization behavior is observed, suggesting their potential utility as current stabilizers within circuits. We provide a comprehensive analysis of the transport properties of molecular devices featuring ladder-shaped carbon chains connecting benzene-ring molecules. The occurrence of negative differential resistance (NDR) in the low-bias voltage region is noted, with the possibility of manipulation by adjusting the position of the benzene-ring molecule. These findings offer a novel perspective on the potential applications of atom chains. Full article

Hafnium disulfide (HfS₂) monolayer is one of the most promising two-dimensional (2D) materials for future nanoscale electronic devices, and patterning it into quasi-one-dimensional HfS2 nanoribbons (HfS₂NRs) enables multi-channel architectures for field-effect transistors (FETs). Electronic, transport and ballistic device characteristics are studied for sub-7 nm-wide and ~15 nm-long zigzag HfS₂NR FETs using non-equilibrium Green’s functions (NEGF) formalism with density functional theory (DFT) and maximally localized Wannier functions (MLWFs). We provide an in-depth analysis of quantum confinement effects on ON-state performance. We show that bandgap and hole transport mass are immune to downscaling effects, while the ON-state performance is boosted by up to 53% but only in n-type devices. Finally, we demonstrate that HfS₂NR FETs can fulfill the industry requirements for future technology nodes, which makes them a promising solution for FET architectures based on multiple nanosheets or nanowires. Full article