Applications In Nanodevices Research Articles

Strain-dependent magnetic ordering switching in 2D AFM ternary V-based chalcogenide monolayers.

The lack of macroscopic magnetic moments makes antiferromagnetic materials promising candidates for high-speed spintronic devices. The 2D ternary V-based chalcogenides (VXYSe4; X, Y = Al, Ga) monolayers are investigated based on the density-functional theory and Monte Carlo simulations. The results reveal that the Néel temperature of the VGa2Se4 monolayer is 18 K with zigzag2-antiferromagnetic (AFM) spin ordering. Also, the magnetic ordering of V ions in VAl2Se4 and VAlGaSe4 monolayers prefer zigzag1-AFM coupling with Néel temperature of 47 K and 33 K, respectively. The magnetic anisotropy calculations demonstrate that the easy magnetization axis of the VXYSe4 monolayers is parallel to the y axis. In addition, the VXYSe4 monolayers can be adjusted from the AFM state to the ferromagnetic (FM) state under biaxial stretching, which can be attributed to the competition between d-p-d superexchange and d-d direct exchange caused by the variation of bond length. The transition temperature of VXYSe4 monolayers can be elevated above room temperature with the help of compression strain. In particular, the in-plane magnetic anisotropy is a robust characteristic regardless of the magnitude of the applied biaxial strain. These explorations not only enrich the family of AFM monolayers with excellent stability but also provide distinctive ideas for the performance control of AFM materials and their applications in nanodevices.

Tunable electronic structures and interface contact in graphene/C<sub>3</sub>N van der Waals heterostructures

Graphene-based van der Waals heterojunctions can not only modulate the electronic properties of graphene but also retain the superior properties of the original monolayer. In this paper, the structure, electrical contact types, electronic and optical properties of graphene/C<sub>3</sub>N van der Waals heterojunctions are systematically investigated based on first-principles calculations. We find that there is a p-type Schottky contact of only 0.039 eV in the graphene/C<sub>3</sub>N van der Waals heterojunctions in an equilibrium state. The external electric field can adjust the interface contact type, specifically, from p-type to n-type Schottky contact, or from p-type Schottky contact to Ohmic contact. The vertical strain not only opens a nonnegligible band gap of 360 meV on the Dirac cone of graphene in graphene/C<sub>3</sub>N van der Waals heterojunctions, but also modulates the band gap of C<sub>3</sub>N in the heterojunctions. Moreover, both the doping type and concentration of the carriers can be effectively tuned by the applied electric field and the vertical strain. The increase in carrier concentration is more pronounced by the applied electric field. Comparing with the pristine monolayer graphene and monolayer C<sub>3</sub>N, the optical response range and the light absorption rate of graphene /C<sub>3</sub>N van der Waals heterojunctions are enhanced. Main absorption peak in the spectrum reaches to 10<sup>6</sup> cm<sup>–1</sup>. These results not only provide valuable theoretical guidance for designing Schottky-based graphene/C<sub>3</sub>N van der Waals heterojunctions devices, but also further explore the potential applications of heterojunctions in optoelectronic nanodevices and field-effect transistor devices.

A theoretical study of novel orthorhombic group-IVB nitride halide monolayers for photocatalytic overall water splitting.

Hydrogen energy is very important as a new clean energy source to combat the growing environmental problems. In this regard, novel photocatalyst materials for water splitting have a wide range of applications. Using first principles calculations, we theoretically studied three orthorhombic group-IVB nitride halide monolayers, Hf2N2Br2, Janus HfZrN2Br2 and Janus Hf2N2ClBr. The energy, dynamic and thermal stabilities are demonstrated for all three monolayers. Using the HSE hybrid functional, the calculations reveal that they are direct band gap semiconductors with suitable band edge positions, good optical absorptions, and anisotropic carrier mobilities, which makes them promising for water splitting applications. Importantly, the photogenerated carriers provide enough driving force to trigger the hydrogen evolution reaction (HER) and the oxygen evolution reaction (OER) within wide pH ranges, and then overall water splitting can be achieved spontaneously. We conclude that orthorhombic group-IVB nitride halide monolayers have potential applications in photocatalytic nanodevices.

Exploring the Physical Properties of Tungsten Diselenide (WSe2): A First Principle Approach

The physical properties of crystalline compounds are highly essential for predicting their applications in various nanodevices. Density functional theory is very useful in that regard. Herein, some physical properties such as structural stability, and electronic, optical and mechanical properties of two-phase bulk WSe2 have been comparatively investigated by first principle calculations. Band structure calculations elucidate that the materials are indirect band gap semiconductors having band gap energy in the range 1-1.5 eV. It was observed that the hexagonal crystal has higher absorption coefficients compared to the trigonal phase. Analysis of elastic constants of the materials carried out using the Born criteria method indicates that all systems are mechanically stable at room temperature. Our findings are in close agreement with the previous experimental and theoretical results, this further suggests that the materials are promising in optoelectronics applications.

Two-dimensional peptide nanosheets functionalized with gold nanorods for photothermal therapy of tumors.

Self-assembled peptide nanomaterials exhibit great potential for applications in materials science, energy storage, nanodevices, analytical science, biomedicine, tissue engineering, and others due to their tailorable ordered nanostructures and unique physical, chemical, and biological properties. Although one-dimensional peptide nanofibers and nanotubes have been widely used for biomedical applications, the design and synthesis of two-dimensional (2D) peptide nanostructures for cancer therapy remain challenging. In this work, we describe the creation of 2D biocompatible peptide nanosheets (PNSs) through molecular self-assembly, which can provide support matrixes for conjugating gold nanorods (AuNRs) to form high-performance 2D nanomaterials for photothermal conversion. After molecular modification, AuNRs can be chemically conjugated onto the surface of 2D PNSs, and the created PNS-AuNR nanohybrids serve as a potential nanoplatform for photothermal therapy of tumor cells. The obtained results indicate that both PNSs and AuNRs contribute to the improved efficiency of photothermal therapy (PTT) of tumors, in which 2D PNSs provide high biocompatibility and a large surface area for binding AuNRs, and AuNRs show a high PTT ability towards tumors. The strategies of molecular design and functional tailoring of self-assembled peptide nanomaterials shown in this study are valuable and inspire the synthesis of biomimetic nanomaterials for biomedicine and tissue engineering applications.

Nanobubble-induced significant reduction of the interfacial thermal conductance for few-layer graphene.

The heat transport properties of van der Waals layered structures are crucial for ensuring the reliability and longevity of high-performance optoelectronic equipment. Owing to the two-dimensional nature of atomic layers, the presence of bubbles is commonly observed within these structures. Nevertheless, the effect of bubbles on the interfacial thermal conductance remains unclear. Based on the elastic membrane theory and the improved van der Waals gas state equation, we develop an analytical formula to describe the influence of bubble shape on the interfacial thermal conductance. It shows that the presence of bubbles has a considerable impact on reducing the interfacial thermal conductance across graphene/graphene interfaces. More specifically, the presence of nanobubbles can result in a reduction of up to 53% in the interfacial thermal conductance. The validity of the analytical predictions is confirmed through molecular dynamic simulations. These results offer valuable insights into the thermal management of van der Waals layered structures in the application of next-generation electronic nanodevices.

Controlling the magnetic anisotropy of RumIrn (m + n = 3) clusters using the MgO(001) substrate.

Large perpendicular magnetic anisotropy energy (MAE) and flexible regulation of the magnitude and direction of MAE have great potential for application in information storage devices. Here, utilizing first-principles calculations, we investigated the magnetic properties of free and MgO(001) supported RumIrn clusters (RumIrn@MgO(m + n = 3)). The results indicate that the MAE of mixed clusters increases with the number of Ir atoms due to Ir having a strong coupling between the non-degenerate dxy and dx2-y2 states. The MAE of free Ir3 is -8.18 meV with the easy magnetization direction parallel to the x-axis, while the MAE of supported Ir3 on the MgO substrate increases by a factor of 2.6, and the easy magnetization axis of the structure is shifted to a direction perpendicular to the substrate surface. This change in MAE is due to the significant enhancement in the coupling between the non-degenerate dyz and dx2-y2 states near the Fermi level of Ir3 atoms. Moreover, Ir3@MgO possesses high thermodynamic stability. These results give a new method for manipulating MAE and the direction of easy magnetization, which has great potential for application in magnetic nanodevices.

Indium doping-assisted monolayer Ga2O3 exfoliation for performance-enhanced MOSFETs.

Monolayer (ML) Ga2O3 with outstanding properties is promising for advanced nanodevice applications; however, its high exfoliation energy makes obtaining it challenging. In this study, we propose a more efficient solution to obtain ML Ga2O3 by exfoliation from indium-doped bulk β-Ga2O3. The exfoliation efficiency with the assistance of In-doping and the doping influence on the stability and structural and electronic properties of ML Ga2O3 are systematically studied using first-principles calculations. The exfoliation energy of ML Ga2O3 is found to be reduced by 28% and is of the same order of magnitude as that of typical van der Waals (vdWs) 2D materials. Besides, excellent stability is preserved for ML Ga2O3 at extremely high In doping concentration by phonon spectrum and ab initio molecular dynamics inspections. The bandgap of ML Ga2O3 decreases from 4.88 to 4.25 eV with increased In concentration, and the modification of the VBM converts ML Ga2O3 to a direct bandgap semiconductor. With the suppression of ZA mode phonon scattering, the pristine and In-doped ML Ga2O3 exhibit high electron mobility, whereas the strong electron-phonon coupling (EPC) effect significantly decreases the hole mobility. Finally, the transfer characteristics of 5 nm MOSFETs based on the pristine and In-doped ML Ga2O3 with varied In concentrations are simulated based on the non-equilibrium Green's function (NEGF) formalism. The Ion for HP has a maximum of 3060 μA μm-1 at In doping concentration of 5% and is triple that of the pristine ML Ga2O3 for LP at In doping concentration of 20%. The FOMs of n-type MOSFETs based on the In-doped ML Ga2O3 and typical 2D materials are compared and shows huge potential for sub-5 nm applications. Our study applies a new strategy for obtaining ML Ga2O3 and can also improve the device performance at the same time.

Multiple Topological Magnetism in van der Waals Heterostructure of MnTe2/ZrS2

Topological magnetism in low-dimensional systems is of fundamental and practical importance in condensed-matter physics and material science. Here, using first-principles and Monte Carlo simulations, we present that multiple topological magnetism (i.e., skyrmion and bimeron) can survive in van der Waals heterostructure MnTe2/ZrS2. Arising from interlayer coupling, MnTe2/ZrS2 can harbor a large Dzyaloshinskii-Moriya interaction. This, combined with exchange interaction, yields an intriguing skyrmion phase under a tiny magnetic field of 75 mT. Meanwhile, upon harnessing a small electric field, magnetic bimeron can be observed in MnTe2/ZrS2, suggesting the existence of multiple topological magnetism. Through interlayer sliding, both topological magnetisms can be switched on-off. In addition, the impacts of d∥ and Keff on these spin textures are revealed, and a dimensionless parameter κ is utilized to describe their joint effect. These explored phenomena and insights not only are useful for fundamental research in topological magnetism but also enable novel applications in nanodevices.

Phonon-limited mobility and quantum transport in fluorinated diamane MOSFETs from the first-principles calculations

Two-dimensional diamane with outstanding properties is promising for advanced nanodevice applications, whereas a comprehensive understanding of phonon-limited mobility as well as the prediction of device performance limit is still lacking. Here we report on phonon-limited mobility simulation in fluorinated diamane monolayer using first-principles calculations, with consideration of both elastic and inelastic phonon scattering processes based on Boltzmann transport equation. We construct sub-7 nm fluorinated diamane metal-oxide-semiconductor field-effect transistors (MOSFET) to investigate their quantum transport properties by first-principles calculations based on density functional theory coupling with the non-equilibrium Green's function formalism. Our findings show that fluorinated diamane mobility is concentration-dependent, with the electron and hole mobility reaching as high as 4390 and 10100 cm2V−1s−1, respectively, at the 1014 cm−2 carrier concentration. Our simulations reveal that the key figures of merits (FOMs) of fluorinated diamane MOSFETs are benchmarked against the International Technology Roadmap for Semiconductors (ITRS) standards for high-performance (HP) and low-power (LP) applications, showing superior potential compared to the most reported 2D materials. The simulated results demonstrate that the on-current, delay time, and power-delay product meet the ITRS requirements for HP and LP applications, including devices constructed with nano-scale channel length (≥3 and 5 nm) respectively. Finally, we show that the performance of a 32-bit ALU based on fluorinated diamane MOSFETs is comparable with emerging beyond-CMOS devices. Thus, our results shed light on the electronic properties of fluorinated diamane, making it superior to serve as a channel material in the post-silicon era.

High-temperature superconductivity in two-dimensional hydrogenated titanium diboride: Ti2B2H4

In recent years, superconductivity in two-dimensional (2D) layered hexagonal metal borides has aroused much interests. Here, based on first-principles calculations, we theoretically report a new type of 2D hydrogenated transition-metal diboride: Ti2B2H4. Results reveal that the introduction of hydrogen atoms expands the frequency range of phonon spectrum of monolayer Ti2B2, and significantly increases the electron-phonon coupling (EPC). The calculated EPC constant λ of Ti2B2H4 is 1.18, and the corresponding superconducting critical temperature (Tc) is 48.6 K, exceeding the McMillan limit (39 K). The EPC mainly originates from the coupling between electrons in Ti-3d orbitals and the low-frequency vibration modes of Ti atoms as well as high-frequency vibration modes of H atoms. Additionally, the coupling strength can be further increased to 1.61 by applying appropriate biaxial compressive strain, and the corresponding Tc can be boosted to 69.4 K, approaching to liquid nitrogen (N2) temperature. The predicted Ti2B2H4 provides a new platform for 2D superconductivity and may have potential applications in 2D nanodevices.

Electric Field and Strain Tuning of 2D Semiconductor van der Waals Heterostructures for Tunnel Field-Effect Transistors.

Heterostacks consisting of low-dimensional materials are attractive candidates for future electronic nanodevices in the post-silicon era. In this paper, using first-principles calculations based on density functional theory (DFT), we explore the structural and electronic properties of MoTe2/ZrS2 heterostructures with various stacking patterns and thicknesses. Our simulations show that the valence band (VB) edge of MoTe2 is almost aligned with the conduction band (CB) edge of ZrS2, and (MoTe2)m/(ZrS2)m (m = 1, 2) heterostructures exhibit the long-sought broken gap band alignment, which is pivotal for realizing tunneling transistors. Electrons are found to spontaneously flow from MoTe2 to ZrS2, and the system resembles an ultrascaled parallel plate capacitor with an intrinsic electric field pointed from MoTe2 to ZrS2. The effects of strain and external electric fields on the electronic properties are also investigated. For vertical compressive strains, the charge transfer increases due to the decreased coupling between the layers, whereas tensile strains lead to the opposite behavior. For negative electric fields a transition from the type-III to the type-II band alignment is induced. In contrast, by increasing the positive electric fields, a larger overlap between the valence and conduction bands is observed, leading to a larger band-to-band tunneling (BTBT) current. Low-strained heterostructures with various rotation angles between the constituent layers are also considered. We find only small variations in the energies of the VB and CB edges with respect to the Fermi level, for different rotation angles up to 30°. Overall, our simulations offer insights into the fundamental properties of low-dimensional heterostructures and pave the way for their future application in energy-efficient electronic nanodevices.

Band Gap Opening in Borophene/GaN and Borophene/ZnO Van der Waals Heterostructures Using Axial Deformation: First-Principles Study.

One of the topical problems of materials science is the production of van der Waals heterostructures with the desired properties. Borophene is considered to be among the promising 2D materials for the design of van der Waals heterostructures and their application in electronic nanodevices. In this paper, we considered new atomic configurations of van der Waals heterostructures for a potential application in nano- and optoelectronics: (1) a configuration based on buckled triangular borophene and gallium nitride (GaN) 2D monolayers; and (2) a configuration based on buckled triangular borophene and zinc oxide (ZnO) 2D monolayers. The influence of mechanical deformations on the electronic structure of borophene/GaN and borophene/ZnO van der Waals heterostructures are studied using the first-principles calculations based on density functional theory (DFT) within a double zeta plus polarization (DZP) basis set. Four types of deformation are considered: uniaxial (along the Y axis)/biaxial (along the X and Y axes) stretching and uniaxial (along the Y axis)/biaxial (along the X and Y axes) compression. The main objective of this study is to identify the most effective types of deformation from the standpoint of tuning the electronic properties of the material, namely the possibility of opening the energy gap in the band structure. For each case of deformation, the band structure and density of the electronic states (DOS) are calculated. It is found that the borophene/GaN heterostructure is more sensitive to axial compression while the borophene/ZnO heterostructure is more sensitive to axial stretching. The energy gap appears in the band structure of borophene/GaN heterostructure at uniaxial compression by 14% (gap size of 0.028 eV) and at biaxial compression by 4% (gap size of 0.018 eV). The energy gap appears in the band structure of a borophene/ZnO heterostructure at uniaxial stretching by 10% (gap size 0.063 eV) and at biaxial compression by 6% (0.012 eV). It is predicted that similar heterostructures with an emerging energy gap can be used for various nano- and optoelectronic applications, including Schottky barrier photodetectors.

All-Optically Controlled Topological Current Switcher Based on Silicene-Like Nanoribbons

Low-dimensional topological insulator materials, such as silicene-like 2-D materials, have wide applications in electronic, spintronic, and optoelectronic nanodevice, by utilizing their topologically protected edge states. In theoretical studies, Floquet theorem is usually employed in the nanosystems under light irradiation with high-frequency approximation, which may not be accessible in experimental research. In this work, we study the quasienergy spectra and edge-state transport of silicene-like nanoribbons under low-frequency light irradiation (in visible wavelengths), by extracting the zero-photon component from the nonperturbative Floquet bands. These silicene-like nanoribbons undergo topological phase transition from quantum spin Hall (QSH) to quantum anomalous Hall (QAH) insulator under circularly polarized light, accompanied by helical edge modes to chiral ones. The propagation direction of edge-mode current in QAH nanoribbons can be switched by left-/right-circularly polarized (LCP/RCP) light, and such a current-switching effect is then confirmed in heterojunction composed of QSH and QAH nanoribbons. Based on the all-optically controlled current-switching effect, we design a three-terminal current switcher, with one input terminal, two output ones, and central device irradiated by LCP/RCP light. Conductance and real-space local current distribution of the proposed nanosystem reveal that the input current can indeed be switched into specific output terminal by LCP/RCP light. The proposed current switcher changes the electron movement very quickly, and we believe that it would have potential applications in high-speed photoelectric nanodevices.

Conjugate electro-spinning towards Janus nanofibers array synchronously endowed with conductive anisotropy, magnetism and luminescence

An unpolymerized [Tb(BA) 3 phen (TBP)/polymethylmethacrylate (PMMA)]//[aniline (ANI)/Fe 3 O 4 /PMMA] Janus nanofibers array (UJNA) is successfully prepared by conjugate electro-spinning technique, and a polymerized [TBP/PMMA]//[polyaniline (PANI)/Fe 3 O 4 /PMMA] Janus nanofibers array (PJNA) with tunable conductive anisotropy, tailored magnetism and enhancive green luminescence is prepared by post-polymerization method. Using conjugate electro-spinning can prevent the problem of mutual diffusion between spinning dopes and realize the effective separation of luminescent substances form conductive-magnetic substances. Meanwhile, Janus nanofibers have a directional arrangement that can reduce light loss during excitation and emission. Therefore, compared with comparison samples, the PJNA prepared by conjugate electro-spinning has the strongest luminescence intensity. PJNA can be composed and contained different amounts of luminescent-conductive-magnetic (LCM) substances to adjust its LCM properties. As PANI mass ratio exceeds 70%, the sample's conductivity in the conductive direction exceeds that in the insulation direction by 10 7 times. The PJNA assembled in this work has potential applications in drug delivery, dual-mode imaging, electromagnetic shielding and nanodevices due to its excellent multifunctional properties. Further, this technology can also be applied to other multifunctional one-dimensional Janus nanomaterials and two-dimensional films. • Janus nanofibers array is prepared by conjugate electrospinning and post-polymerization. • Janus nanofibers (JNs) array owns conductive anisotropy, magnetism and luninescence. • Conjugate electrospinning is superior to parallel electrospinning in making JNs. • Partitioned structures guarantee strong luminescence and high conductive anisotropy. • Other multifunctional nanomaterials can be constructed using these techniques.

Observation of charge density wave in layered hexagonal Cu1.89Te single crystal

Abstract We report comprehensive transport, electron microscopy and Raman spectroscopy studies on the transition-metal chalcogenides Cu1.89Te single crystals. The metallic Cu1.89Te displays successive metal-semiconductor transitions at low temperatures and almost ideal linear MR when magnetic field up to 33T. Through the electron diffraction patterns, the stable room temperature phase is identified as a 3×3×2 modulated superstructure based on Nowotny hexagonal structure. The superlattice spots of Transmission electron microscopy and Scanning tunneling microscopy clearly show the structural transitions from the room temperature Commensurate Ⅰ (C-Ⅰ) phase to the low temperature Commensurate Ⅱ (C-Ⅱ) phase. All the results can be understood in term of charge density wave (CDW) instability, yielding intuitive evidences for the CDW formations in Cu1.89Te. The additional Raman modes below room temperature further reveal that the zone-folded phonon modes may play an important role on the CDW transitions. Our research sheds light on the novel electron features of Cu1.89Te at low temperature, and may provide potential applications for future nano-devices.

Observation of Charge Density Wave in Layered Hexagonal Cu1.89Te Single Crystal

We report comprehensive transport, electron microscopy and Raman spectroscopy studies on transition-metal chalcogenides Cu1.89Te single crystals. The metallic Cu1.89Te displays successive metal-semiconductor transitions at low temperatures and almost ideal linear MR when magnetic field up to 33 T. Through the electron diffraction patterns, the stable room-temperature phase is identified as a 3 × 3 × 2 modulated superstructure based on the Nowotny hexagonal structure. The superlattice spots of transmission electron microscopy and scanning tunneling microscopy clearly show the structural transitions from the room-temperature commensurate I phase, named as C-I phase, to the low temperature commensurate II (C-II) phase. All the results can be understood in terms of charge density wave (CDW) instability, yielding intuitive evidences for the CDW formations in Cu1.89Te. The additional Raman modes below room temperature further reveal that the zone-folded phonon modes may play an important role on the CDW transitions. Our research sheds light on the novel electron features of Cu1.89Te at low temperature, and may provide potential applications for future nano-devices.

The structural, mechanical, electronic, and optical properties of Janus Hf2CXY (X, Y = O, S, Se or Te, X ≠ Y) MXenes

Janus functionalized MXenes have attracted growing interest due to their exceptional properties. In this work, the structural, mechanical, electronic, and optical properties of Janus Hf2CXY (X, Y = O, S, Se or Te, X ≠ Y) MXenes are investigated using density functional theory. The results of the formation energy, phonon spectrum analysis, and elastic properties validate their structural stability. The Young’s modulus (Y), shear modulus (G), and Poisson’s ratio (υ) of Janus Hf2CXY MXenes can be modulated by the different surface functional groups. It is found that the Janus Hf2COS is a semiconductor with an indirect band gap, while other Hf2CXY MXenes exhibit metallic character. Furthermore, we also explore the effect of strain on the electronic and optical properties of Hf2COS. The results show that the semiconductor to metal transition can occur under compressive strain, and the dielectric spectrum and static dielectric constant can be altered by the tensile strain. These results demonstrate Janus Hf2CXY MXenes’ potential applications in electronic and optical nanodevices.

Enhanced electronic transport properties of Te roll-like nanostructures.

In this work, the electronic transport properties of Te roll-like nanostructures were investigated in a broad temperature range by fabricating single-nanostructure back-gated field-effect-transistors via photolithography. These one-dimensional nanostructures, with a unique roll-like morphology, were produced by a facile synthesis and extensively studied by scanning and transmission electron microscopy. The nanostructures are made of pure and crystalline Tellurium with trigonal structure (t-Te), and exhibit p-type conductivity with enhanced field-effect hole mobility between 273 cm2/Vs at 320 K and 881 cm2/Vs at 5 K. The thermal ionization of shallow acceptors, with small ionization energy between 2 and 4 meV, leads to free-hole conduction at high temperatures. The free-hole mobility follows a negative power-law temperature behavior, with an exponent between -1.28 and -1.42, indicating strong phonon scattering in this temperature range. At lower temperatures, the electronic conduction is dominated by nearest-neighbor hopping (NNH) conduction in the acceptor band, with a small activation energy E NNH ≈ 0.6 meV and an acceptor concentration of N A ≈ 1 × 1016 cm-3. These results demonstrate the enhanced electrical properties of these nanostructures, with a small disorder, and superior quality for nanodevice applications.

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.