Search Results (46)

Van der Waals (vdW) multiferroic tunnel junctions (MFTJs) based on two-dimensional layered materials have emerged as a promising platform for next-generation non-volatile memory devices. In this work, we propose and theoretically investigate a high-performance all-vdW MFTJ consisting of a sliding ferroelectric bilayer GeC barrier sandwiched between asymmetric ferromagnetic metallic electrodes, Fe₃GaTe₂ and Fe₃GeTe₂. Using first-principles calculations combined with the non-equilibrium Green’s function (NEGF) method, we demonstrate that the bilayer GeC possesses robust vertical ferroelectricity switchable by interlayer sliding. By incorporating monolayer graphene as protective layers to mitigate metal-induced gap states, the device preserves the intrinsic ferroelectric polarization of the barrier. Our results reveal that four distinct non-volatile resistance states can be realized by independently manipulating the ferroelectric polarization and magnetization configurations. Remarkably, the device exhibits a giant Tunneling Magnetoresistance (TMR) ratio of up to 750.95% and a large Tunneling Electroresistance (TER) ratio of 322.97%. Furthermore, we observe perfect spin-filtering efficiency and a significant negative differential resistance (NDR) effect under finite bias voltage. These findings suggest that the Fe₃GaTe₂/graphene/bilayer-GeC/graphene/Fe₃GeTe₂ heterostructure is a compelling candidate for multifunctional spintronic applications in the post-Moore era. Full article

This work presents a comprehensive quantum transport modeling and simulation framework to evaluate parasitic effects and radio frequency (RF) performance in stacked silicon (Si) nanosheet (NS) lateral gate-all-around (LGAA) nFETs targeting the sub-2 nm technology node. Leveraging the non-equilibrium Green’s function (NEGF) method, the proposed framework integrates detailed modeling of parasitic resistances (R_para) and capacitances (C_para) to enable a holistic analysis of both intrinsic and extrinsic figures-of-merit, including transconductance (g_m), output conductance (g_d), cutoff frequency (f_T), and maximum oscillation frequency (f_max). The effects of nanosheet geometry, crystal orientations, and dual-k spacers on high-frequency performance are systematically investigated. The analysis reveals key design trade-offs, with optimized device configurations yielding f_T exceeding 400 GHz and f_max approaching 1.2 THz. These findings highlight the potential of stacked NS LGAA-nFETs for future millimeter-wave and terahertz applications, providing critical insights into parasitics management and quantum-transport-aware design strategies at advanced CMOS nodes. Full article

Electronic transport through T-shaped double quantum dots (TDQDs) connected to normal metallic leads is studied theoretically by using a nonequilibrium Green’s function method. It is assumed that the Coulomb interaction exists only in the central QD (QD-1) sandwiched between the leads, and it is absent in the other reference QD (QD-2) side-coupled to QD-1. We also consider the impacts of Majorana bound states (MBSs), which are prepared at the opposite ends of a topological superconductor nanowire (hereafter called a Majorana nanowire) connected to QD-2, on the electrical current and differential conductance. Our results show that by the combined effects of the Coulomb interaction in QD-1 and the MBSs, a negative differential conductance (NDC) effect emerges near the zero-bias point, where MBSs play significant roles. Now, the electrical current decreases despite the increasing bias voltage. The NDC is prone to occur under conditions of low temperature, and both of the two QDs’ energy levels are resonant to the leads’ zero Fermi energy. Its magnitude, which is characterized by a peak-to-valley ratio, can be enhanced up to 3 by increasing the interdot coupling strength, and it depends on the dot-MBS hybridization strength nonlinearly. This prominent NDC combined with the previously found zero-bias anomaly (ZBA) of the differential conductance is useful in designing novel quantum electric devices, and it may also serve as an effective detection means for the existence of MBSs, which is still a challenge in solid-state physics. Full article

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

By combining density functional theory with the non-equilibrium Green’s function method, we conducted a first-principles investigation of spin-dependent transport properties in a molecular device featuring a dynamic covalent chemical bridge connected to zigzag graphene nanoribbon electrodes. The effects of spin-filtering and spin-rectifying on the I–V characteristics are revealed and explained for the proposed molecular device. Interestingly, our results demonstrate that all three devices exhibit significant single-spin-filtering behavior in parallel (P) magnetization and dual-spin-filtering effects in antiparallel (AP) configurations, achieving nearly 100% spin-filtering efficiency. At the same time, from the I–V curves, we find that there is a weak negative differential resistance effect. Moreover, a high rectifying ratio is found for spin-up electron transport in AP magnetization, which is explained by the transmission spectrum and local density of state. The fundamental mechanisms governing these phenomena have been elucidated through a systematic analysis of spin-resolved transmission spectra and spin-polarized electron transport pathways. These results extend the design principles of spin-controlled molecular electronics beyond graphene-based systems, offering a universal strategy for manipulating spin-polarized currents through dynamic covalent interfaces. The nearly ideal spin-filtering efficiency and tunable rectification suggest potential applications in energy-efficient spintronic logic gates and non-volatile memory devices, while the methodology provides a framework for optimizing spin-dependent transport in hybrid organic–inorganic nanoarchitectures. Our findings suggest that such systems are promising candidates for future spintronic applications. Full article

In this study, we demonstrate that the Sn₂Se₂P₄ monolayer exhibits intrinsic anisotropic electronic characteristics with the strain-synergistic modulation of carrier transport and optoelectronic properties, as revealed by various levels of density functional theory calculations combined with the non-equilibrium Green’s function method. The calculations reveal that a-axis uniaxial compression of the Sn₂Se₂P₄ monolayer induces an indirect-to-direct bandgap transition (from 1.73 eV to 0.97 eV, as calculated by HSE06), reduces the hole effective mass by ≥70%, and amplifies current density by 684%. Conversely, a-axis uniaxial expansion (+8%) boosts ballistic transport (a/b-axis current ratio > 10⁵), rivaling black phosphorus. Notably, a striking negative differential conductance arises with the maximum I_peak/I_valley in the order of 10⁵ under the 2% uniaxial compression along the b-axis of the Sn₂Se₂P₄ monolayer. Visible-range anisotropic absorption coefficients (~10⁵ cm⁻¹) are achieved, where −4% a-axis strain elevates the photocurrent density (6.27 μA mm⁻² at 2.45 eV) and external quantum efficiency (39.2%) beyond many 2D materials benchmarks. Non-monotonic strain-dependent photocurrent density peaks at 2.00 eV correlate with hole effective mass reduction patterns, confirming the carrier mobility of the Sn₂Se₂P₄ monolayer as the governing parameter for photogenerated charge separation. These results establish Sn₂Se₂P₄ as a multifunctional material enabling strain-tailored anisotropy for logic transistors, negative differential resistors, and photovoltaic devices, while guiding future investigations on environmental stabilization and heterostructure integration toward practical applications. 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

Asymmetric cove-edged graphene nano-ribbons were employed as metallic electrodes in a hybrid gap device structure with zig-zag graphene nano-ribbons terminations for amino acid recognition and peptide sequencing. On a theoretical basis, amino acid recognition is attained by calculating, using the non equilibrium Green function scheme based on density functional theory, the transversal tunnelling current flowing across the gap device during the peptide translocation through the device. The reliability and robustness of this sequencing method versus relevant operations parameters, such as the bias, the gap size, and small perturbations of the atomistic structures, are studied for the paradigmatic case of Pro-Ser model peptide. I evidence that the main features of the tunnelling signal, that allow the recognition, survive for all of the operational conditions explored. I also evidence a sort of geometrical selective sensitivity of the hybrid cove-edged graphene nano-ribbons versus the bias that should be carefully considered for recognition. 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

Community drinking water sources are increasingly contaminated by various point and non-point sources, with emerging organic contaminants and microbial strains posing health risks and disrupting ecosystems. This study explores the use of zinc oxide nanoparticles (ZnO-NPs) as a non-specific agent to address groundwater contamination and combat microbial resistance effectively. The ZnO-NPs were synthesized via a green chemistry approach, employing a sol-gel method with lemon peel aqueous extract. The catalyst was characterized using techniques including XRD, ATR-FTIR, SEM-EDAX, UV-DRS, BET, and Raman spectroscopy. ZnO-NPs were then tested for photodegradation of quinoline yellow dye (QY) under sunlight irradiation, as well as for their antibacterial and antioxidant properties. The ZnO-NP photocatalyst showed significant photoactivity, attributed to effective separation of photogenerated charge carriers. The efficiency of sunlight dye photodegradation was influenced by catalyst dosage (0.1–0.6 mg L⁻¹), pH (3–11), and initial QY concentration (10–50 mg L⁻¹). The study developed a first-order kinetic model for ZnO-NPs using the Langmuir–Hinshelwood equation, yielding kinetic constants of equilibrium adsorption and photodegradation of Kc = 6.632 × 10⁻² L mg⁻¹ and kH = 7.104 × 10⁻² mg L⁻¹ min⁻¹, respectively. The results showed that ZnO-NPs were effective against Gram-positive bacterial strains and showed moderate antioxidant activity, suggesting their potential in wastewater disinfection to achieve sustainable development goals. A potential antibacterial mechanism of ZnO-NPs involving interactions with microbial cells is proposed. Additionally, Gaussian Process Regression (GPR) combined with an improved Lévy flight distribution (FDB-LFD) algorithm was used to model QY photodegradation by ZnO-NPs. The ARD-Exponential kernel function provided high accuracy, validated through residue analysis. Finally, an innovative MATLAB-based application was developed to integrate the GPR_FDB-LFD model and FDB-LFD algorithm, streamlining optimization for precise photodegradation rate predictions. The results obtained in this study show that the GPR and FDB-LFD approaches offer efficient and cost-effective methods for predicting dye photodegradation, saving both time and resources. Full article

This study investigated the possibility of quantum effects arising from defects resulting from the use of textronic electroconductive thin films and evaluated their impact on control characteristics. A hybrid model, where the classical approach to determine stationary fields based on the boundary element method was combined with a quantum mechanical approach using nonequilibrium Green’s functions, was created. The results of conductance and transmission coefficient simulations for different types of defects in the studied structure and a wide range of temperatures assuming two different control modes are presented. Based on the results, the conditions for the occurrence of quantum effects on the surface of conducting paths containing defects were specified, and their impact on conductance in the quantum mechanical approach was estimated. 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

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