Search Results (336)

We report the synthesis and characterization of the photophysical characterization of a series of rhodamine (Rho)–perylenebisimide (PBI) electron donor–acceptor dyad/triads containing flexible alkyl spacers (ethylene or hexylene chains). Steady-state absorption and emission, femtosecond and nanosecond transient absorption (fs-TA and ns-TA), cyclic voltammetry, triplet–triplet energy transfer (TTET) experiments and DFT/TD-DFT calculations were combined to elucidate the excited-state dynamics. fs-TA spectral study indicates fast decay of the S₁ state and formation of the ³PBI state (0.32–663 ps), which is supported by the ns-TA spectra. The localized PBI triplet (³PBI*) exhibits unusually long lifetimes (up to 272 μs) as determined by the TTET experiment. No long-lived charge-separated (CS) state was observed. While a Förster resonance energy transfer (FRET) probably occurs between PBI and the open-ring rhodamine, a photo-induced electron transfer is proposed to be responsible for the quenching of the fluorescence of the PBI moiety. Full article

The electronic properties of high-temperature superconducting cuprates are encoded in NMR data. Without microscopic theory, reliable NMR phenomenologies are in demand. Here we make use of the extensive literature data to develop a different understanding of the cuprates from the shifts of the ${\mathrm{CuO}}_2$ plane. The Cu shift analysis is based only on the symmetry of the two Cu hyperfine couplings, without assumptions about their size. We use an anisotropic $A_{\alpha }$ and isotropic B, as from atomic Cu orbitals, and find two spin components (A- and B-spins) that explain all the shift data. The components differ in size and temperature dependence according to simple rules. Upon doping the cuprates, metallic B-spin appears above a pseudogap temperature, which is shared with the A-spin. Further doping decreases the pseudogap temperature and increases the B-spin, but less so the A-spin. The apparent linear rate of increase in the density of states of the B-spin with doping is nearly threefold above $x=0.20$, where the pseudogap disappears. The pseudogap temperature is a measure of the coupling between A and B, which suppresses the shifts but not nuclear relaxation. Spin-singlet pairing involves A and B according to three simple condensation rates, which will be discussed. The optimal $T_{\mathrm{c}}$ demands a special match between A and B. However, the shifts do not simply predict the highest $T_{\mathrm{c}}$ of all cuprates, in contrast to nuclear relaxation anisotropy and charge sharing between planar Cu and O. Relations to other probes are discussed. Full article

Lead-free halide double perovskites have emerged as promising candidates for sustainable optoelectronic and thermoelectric applications due to their tunable band gaps, high stability, and non-toxic nature. In this work, we systematically investigate the structural, electronic, optical, and thermoelectric properties of novel double perovskite compounds Rb₂InCuX₆ (X = F, Cl, Br) using density functional theory (DFT) combined with spin–orbit coupling (SOC). The structural stability of these materials is confirmed by evaluating the tolerance factor, octahedral factor, and negative formation energy. Accurate band structures obtained via the modified Becke–Johnson (mBJ) potential and SOC reveal direct band gaps of 1.49 eV, 0.91 eV, and 0.56 eV for Rb₂InCuX₆ (X = F, Cl, Br), indicating their suitability for solar cell applications. Optical properties, derived from the dielectric functions calculated within the Kramers–Kronig framework over a photon energy range up to 14 eV, show strong absorption peaks in the ultraviolet region, making these materials attractive for high-frequency optical conversion devices. Furthermore, thermoelectric parameters, including the Seebeck coefficient, electrical conductivity, electronic thermal conductivity, and power factor, are computed using the BoltzTraP code. Notably, the figure of merit (ZT) approaches 0.80 for Rb₂InCuF₆, close to the ideal value of unity, demonstrating excellent thermoelectric performance over a wide temperature range (200–800 K). Our findings establish Rb₂InCuX₆ (X = F, Cl, Br) as promising lead-free double perovskites for integrated optoelectronic and thermoelectric applications. Full article

BODIPY derivatives are promising scaffolds for triplet photosensitizers because of their strong absorption and tunable absorption range, but their dominant fluorescence decay and weak spin–orbit coupling hinder efficient intersystem crossing (ISC). Here, we report iodine-substituted BODIPY photosensitizers bearing anthracene, pyrene, and perylene units (BI-Ant, BI-Pyr, and BI-Per), designed to combine the heavy-atom effect with the spin–orbit charge-transfer ISC (SOCT-ISC) process. Spectroscopic and computational analyses revealed charge-transfer character and efficient triplet formation in all three compounds. Transient absorption measurements showed that BI-Ant and BI-Pyr undergo an ISC process to BODIPY-centered triplet state, whereas BI-Per exhibits intermediate strong charge-transfer-state evolution and the fastest ISC process. Solvent-dependent results further indicate that charge-transfer-state stabilization accelerates ISC process, supporting an additional SOCT contribution. These findings provide an effective strategy for developing highly efficient metal-free triplet photosensitizers. Full article

We performed a theoretical analysis (the PBE-D2/DNP level of the density functional theory with the use of the DSPP pseudopotentials) of the geometries, bonding and frontier orbital energies, spin and charge distribution for the entire series (from La to Lu) of lanthanide atoms interacting with I_h−C₈₀ cage, for both η⁵ and η⁶ exohedral coordination patterns. In certain regards, the exohedral η⁵ and η⁶ coordination of Ln atoms to the C₈₀ fullerene cage exhibits similar qualitative and semi-quantitative trends (the bonding strength, shortest Ln^…C distances, charge and spin of lanthanide atoms). The most interesting aspect is the molecular spin of the complexes, where we observed different patterns of ferromagnetic and antiferromagnetic coupling. Three complexes represent an extreme, when the antiferromagnetic coupling results in zero or close-to-zero molecular spin. In some cases, the molecular spin is a simple sum of 2 e of the isolated C₈₀ cage and the spin of an isolated Ln atom. However, the most common situation is when another 2 e spin adds: it is best illustrated with Eu (spin of 7 e for the atomic ground state), where the molecular spin of its η⁵ and η⁶ complexes is not about 9 e but reaches almost 11 e. Full article

We suggest Josephson interferometry as a quantitative probe of spin–orbit-driven phenomena in superconducting heterostructures. Two distinct mechanisms are analyzed: (i) intrinsic helical superconductivity, producing asymmetric Fraunhofer patterns with lobe deformations and field-reversal asymmetry, and (ii) emergent interfacial magnetism in ferromagnet–superconductor hybrids, where Rashba spin–orbit coupling generates spontaneous fields that rigidly shift the interference fringes. The predicted signatures—flux-shifted interference minima, anisotropic critical current suppression, and angle-dependent pattern distortions—provide direct experimental access to finite-momentum pairing and interface-localized fields via standard Josephson current measurements. Full article

The proliferation of intelligent edge devices demands compact, low-power hardware capable of dynamically switching between sensing, logic, and learning tasks—a versatility that traditional multi-chip solutions fundamentally lack. Here, we demonstrate a reconfigurable spin–orbit torque (SOT) device based on an FeTb/Ru/Co synthetic antiferromagnetic (SAF) heterostructure. By modulating the input current amplitude, the device dynamically switches between two distinct operating modes: saturation and activation. In the saturation regime (>80 mA), deterministic magnetization reversal enables Boolean logic operations (AND, NOR). In the activation regime (<80 mA), gradual, non-volatile conductance modulation emulates synaptic plasticity. Benefiting from the strong antiferromagnetic coupling and near-zero net magnetization of the SAF structure, all operations are achieved without external magnetic fields. This single-device, dual-mode reconfigurable architecture establishes a new paradigm for high-density, low-power, multifunctional in-memory computing units, with promise for advancing adaptive edge computing chips. Full article

The study presents a comprehensive first-principles investigation of the structural, electronic, and magnetic properties of rocksalt scandium nitride (ScN) and its Cr- and Mn-doped derivatives using spin-polarized density-functional theory within the GGA + U (U_Cr = 3.5 eV, U_Mn = 2.7 eV) and HSE06 frameworks. Pristine ScN crystallizes in the cubic Fm$\bar{3}$m structure and exhibits narrow-gap semiconducting behavior, with an indirect band gap of 0.82 eV obtained from hybrid-functional calculations, in excellent agreement with reported theoretical values. Substitutional doping with Cr and Mn introduces localized 3d states near the Fermi level, driving a transition toward spin-polarized metallic or half-metallic behavior accompanied by robust ferromagnetism. Density-of-states and band-structure analyses reveal that magnetism and charge transport in the doped systems are dominated by exchange-split transition-metal 3d states hybridized with N-2p orbitals. Total energy calculations confirm ferromagnetic ground states for both Cr- and Mn-doped ScN, with Mn substitution yielding stronger exchange stabilization and higher magnetic moments. Magnetocrystalline anisotropy energies, evaluated using the force-theorem approach, are found to be negligibly small, indicating weak anisotropy consistent with the moderate spin–orbit coupling strength in ScN-based nitrides. Nevertheless, symmetry breaking around dopant sites gives rise to a finite Dzyaloshinskii–Moriya interaction, leading to weak spin canting and non-collinear magnetic tendencies. The interplay between magnetic exchange coupling, spin–orbit interaction, and local inversion symmetry breaking positions of Cr- and Mn-doped ScN as promising dilute magnetic semiconductors with tunable spin polarization and chiral magnetic interactions, offering a viable platform for nitride-based spintronic and magneto-electronic applications. Full article

In this work, a comprehensive first-principles investigation of the electronic, magnetic, and optical properties of pristine and Fe-, Co-, and Ni-doped MoS₂ monolayers is presented within the framework of density functional theory. Substitutional transition-metal doping at the Mo site is shown to induce spin-polarized impurity states within the pristine band gap, leading to significant modifications of the electronic structure, including metallic, semimetallic, or half-metallic behavior depending on the dopant species. The calculated spin-resolved band structures and projected density of states reveal a strong hybridization between the dopant $3d$ orbitals and the Mo-$4d$/S-$3p$ states, giving rise to sizable magnetic moments and dopant-dependent exchange splitting. When spin–orbit coupling is included, the combined effect of exchange interactions and relativistic effects leads to an effective valley splitting at the K and $K^{\prime }$ points, whose magnitude and sign depend sensitively on the chemical nature of the dopant. Optical properties are analyzed within a linear-response framework, showing pronounced dopant-induced modifications of the optical spectra. While the pristine monolayer exhibits well-defined excitonic features, transition-metal substitution introduces low-energy optical transitions associated with impurity-related states. Consequently, the exciton binding energies estimated from the difference between the electronic and optical gaps are interpreted as effective measures of dopant-induced perturbations to optical transitions, rather than as quantitative many-body excitonic binding energies in the strict sense. These results provide microscopic insight into the interplay between magnetism, spin–orbit coupling, and optical response in doped MoS₂ monolayers, highlighting the potential of transition-metal substitution as a route to engineer spin- and valley-dependent phenomena in two-dimensional materials. Full article

Interlayer-sliding ferroelectricity in van der Waals bilayers enables ultralow-power switching, but practical devices are often limited by contact/interface scattering and weak coupling between polarization and transport. We propose homophase lateral architectures based on bilayer Janus MoSSe: a 1T/2H/1T ferroelectric tunnel homojunction and an H-phase lateral p–i–n photodetector (artificially doped electrode). Metallic 1T electrodes largely eliminate contact barriers and maximize polarization-driven tunneling modulation. Using non-equilibrium Green’s function–density functional theory (Perdew–Burke–Ernzerhof approximation, without explicit spin–orbit coupling), we find that AB to BA sliding reduces the current from the nA range to the pA range, with the minimum current of|I_OFF|_min = 2.83 pA, yielding giant tunneling electroresistance up to 5.3 × 10⁴%. Projected local density of states reveals a non-rigid long-range potential redistribution that reshapes the tunneling barrier and opens high-transmission channels. In the p–i–n photodetector, the response is strongly anisotropic and stacking-dependent: AB reaches photocurrent density J_ph ≈ 7.2 µA·mm⁻² at 2.6 eV for in-plane light versus ≈ 2.9 µA·mm⁻² at 3.5 eV for out-of-plane, and exceeds BA by 1.5–1.8 times due to density of states advantages and Mo-d orbital selection rules. Bilayer Janus MoSSe therefore provides a reconfigurable platform for high-contrast memory and polarization-sensitive photodetection. Full article

To overcome the physical constraints during the miniaturization of conventional semiconductor devices, spintronics is playing an increasingly prominent role. The Rashba effect, characterized by spin–momentum locking, has emerged as a promising solution to address challenges. Two-dimensional (2D) Janus transition metal dichalcogenides (TMDCs) break spatial inversion symmetry, creating favorable conditions for the Rashba effect. Based on first-principles calculations, 2D Janus materials XMoYZ₂ (X = S/Se/Te; Y = Si/Ge; Z = N/P) were investigated, with strain, external electric field and charge doping employed to modulate the Rashba effect. The strain results reveal that the Rashba constants of XMoYZ₂ increase significantly with compressive strain. Specifically, after applying uniaxial strain, the Rashba constant of TeMoSiP₂ is enhanced to ~2.2 times its initial value. Compressive strain reduces atomic spacing, enhances orbital overlap, and increases spin–orbit coupling (SOC) strength. All the TeMoYZ₂ materials exhibit significant anisotropy under uniaxial strain, which is favorable for spin-oriented transport. SeMoGeP₂ shows an almost linear Rashba constant–electric field correlation, while TeMoGeP₂ and TeMoSiP₂ show non-monotonic variation. The Rashba constant of TeMoSiP₂ can be enhanced to ~2.7 times its intrinsic value under either positive or negative applied electric fields. Charge doping induces negligible changes in the SOC effect. Finally, the optical absorption properties of TeMoGeP₂, TeMoSiN₂, and TeMoSiP₂ were investigated. This study clarifies the mechanism underlying the enhancement of Rashba constants in XMoYZ₂ materials, enriching the research landscape of spintronics. Full article

Two-dimensional magnetic materials with weak spin-orbit coupling would endow them with great potential for applications in low-power spintronic logic devices. In this work, the stability and magnetism of nonmetal (N, O, F, P) doped 1T-ZrS₂ monolayers is systematically studied by using first principles calculations based on density functional theory. Pristine ZrS₂ monolayer is a nonmagnetic semiconductor with an indirect band gap of 1.15 eV. Among the configurations of nonmetal-atom adsorption, substitutional doping, and vacancy defects, fluorine adsorption on the ZrS₂ monolayer is regarded as an optimal doping strategy. At the concentration of 11.11% in F-adsorbed ZrS₂, the spontaneous magnetization of F-adsorbed ZrS₂ monolayer occurs at the ground state with the stable magnetic states; the magnetic moments are about 0.674 μ_B, which mainly originates from the hybridization between the p-orbitals of S atoms and F atoms (0.315 μ_B) and d-orbitals of Zr atoms (0.323 μ_B). Moreover, the F-adsorbed ZrS₂ monolayer under 0–4% strain delivers consistently low spin polarization energy with stable p-d hybridization, offering their promising potential for their practical applications in low-power spintronic devices. Full article

Long-range hopping plays a crucial regulatory role in non-Hermitian topological systems. This paper systematically studies a non-Hermitian Su–Schrieffer–Heeger (SSH) model that incorporates both long-range hopping and spin–orbit coupling (SOC) within the framework of the generalized Brillouin zone (GBZ). We reveal that long-range hopping can not only actively suppress the non-Hermitian skin effect, but can also cooperate with SOC to jointly modulate the stability regions of topological phases. SOC controls topological transitions through real or imaginary coupling properties and enhances the robustness of edge states. By constructing the GBZ and establishing the non-Bloch bulk–boundary correspondence, we demonstrate that the topological zero modes are entirely determined by the non-Bloch winding number. This study clarifies the key role of long-range hopping as a core regulatory parameter and provides a new paradigm for achieving the synergistic control of topological states and localized properties in non-Hermitian systems through designed couplings. Full article

Two-dimensional transition metal dichalcogenides (TMDCs) have attracted worldwide attention due to their rich physical and chemical properties. How to regulate their electronic structures to meet different application requirements is a crucial issue. In this work, based on first-principle calculations, we demonstrate that surface fluorination can be a powerful method for tailoring the electronic and magnetic properties of TMDC monolayers. The fluorinated T-MX₂F₂ (X = S, Se, Te) monolayers cover semiconductors, half-metals, semimetals, and half-semimetals. In particular, monolayer T-CrS₂F₂ is a half-semimetal, and the spin–orbit coupling effect changes it to a quantum anomalous Hall insulator. Monolayer T-HfS₂F₂ is a non-magnetic semimetal, and monolayer T-CoS₂F₂ is a half-metal. These findings not only suggest that fluorination can dramatically alter the electronic properties of two-dimensional TMDCs but also provide a new research platform for developing nanoelectronic devices. Full article

Spin–orbit torque (SOT)-based spintronic devices have emerged as a preferred candidate for next-generation artificial synaptic devices due to their advantages of non-volatility, high speed, and low power consumption. The development of high-performance SOT-based artificial synaptic devices relies on the breakthrough in SOT-driven magnetization switching, wherein the performance regulation and structural design of the magnetic layer are the core critical factors. In this work, the Co/Ho multilayer system is employed as the magnetic layer to investigate its SOT-driven magnetization switching characteristics and application potential in artificial synapses. By regulating the periodic parameters of the Co/Ho multilayer structure, high perpendicular magnetic anisotropy (PMA) can be stably maintained in devices with relatively thick ferrimagnetic layers. Moreover, we elucidate the role of the antiferromagnetic coupling interface between Co and Ho in the multilayer structure in enhancing SOT efficiency and demonstrate the achievement of a high spin Hall angle of up to 0.22. The high SOT efficiency of the system enables it to drive the 8.4 nm-thick magnetic layer to achieve highly stable magnetization switching. Multistate magnetization switching behavior is observed, which can be used to simulate synaptic weight updates in neuromorphic networks, demonstrating the broad application prospects of this system in the field of artificial neural networks. Full article