Monolayer CrC2N4 recently emerged as a promising two-dimensional semiconductor, yet its spin-orbit-coupled (SOC) physics and strain-tunable optical response remained largely unexplored. Here, we investigated the electronic, valley, charge-transfer, and optical properties of pristine and biaxially strained monolayer CrC2N4 using first-principles calculations. The monolayer exhibited a direct band gap at the K/K' valleys. SOC produced valley contrasting out-of-plane spin polarization, yielding a moderate valence band spin splitting of 51.9 meV and a small conduction band spin splitting of 1.7 meV. Orbital-resolved analysis showed that the edge states were mainly governed by Cr-d and N-p hybridization, while Bader analysis indicated polar-covalent bonding through charge transfer toward N atoms. Biaxial strain in the range of -4% to +4% tuned the band gap from 1.987 to 1.421 eV and drove an indirect-to-direct gap transition near -1% strain. Tensile strain enhanced the Berry curvature and red-shifted the optical response toward the visible-near-infrared region. These results suggested monolayer CrC2N4 as a promising platform for strain-engineered valleytronic and optoelectronic device applications.
Monolayer CrC2N4 recently emerged as a promising two-dimensional semiconductor, yet its spin-orbit-coupled (SOC) physics and strain-tunable optical response remained largely unexplored. Here, we investigated the electronic, valley, charge-transfer, and optical properties of pristine and biaxially strained monolayer CrC2N4 using first-principles calculations. The monolayer exhibited a direct band gap at the K/K' valleys. SOC produced valley contrasting out-of-plane spin polarization, yielding a moderate valence band spin splitting of 51.9 meV and a small conduction band spin splitting of 1.7 meV. Orbital-resolved analysis showed that the edge states were mainly governed by Cr-d and N-p hybridization, while Bader analysis indicated polar-covalent bonding through charge transfer toward N atoms. Biaxial strain in the range of -4% to +4% tuned the band gap from 1.987 to 1.421 eV and drove an indirect-to-direct gap transition near -1% strain. Tensile strain enhanced the Berry curvature and red-shifted the optical response toward the visible-near-infrared region. These results suggested monolayer CrC2N4 as a promising platform for strain-engineered valleytronic and optoelectronic device applications.
Valley polarization in 2D TMDs is promising for low-power valleytronic and spin-valley information processing, but time-reversal symmetry in pristine nonmagnetic TMDs keeps the K+ and K- valleys degenerate, limiting device applications. In this work, we investigated the structural stability, electronic properties, and tunable valley polarization of V-alloyed MoTe2 monolayer, Mo0.75V0.25Te2, using first-principles density functional theory (DFT) calculations. Substitutional alloying of MoTe2 with V introduced magnetic exchange interaction, which, together with spin-orbit coupling (SOC), lifted the valley degeneracy at the unequal valleys. The alloyed structure was found to be energetically and dynamically stable due to the absence of imaginary phonon modes. In pristine MoTe2, SOC produced spin splittings of 34.0 meV and 218.9 meV in the conduction bands and valence bands, respectively, but no valley polarization was observed. In contrast, Mo0.75V0.25Te2 exhibited spontaneous valley polarization of 37.3 meV in the conduction band and 78.2 meV in the valence band. The valley polarization was further enhanced by external electric fields and biaxial strain. A transverse electric field along the crystal c axis produced the maximum valley splitting of 132.8 meV in the valence band, whereas biaxial tensile strain increased the valence band valley splitting up to 160.8 meV. The maximum conduction band valley splitting reached 54.4 meV under 2% biaxial compressive strain. These results demonstrated that V alloying, combined with electric-field and strain engineering, provides an effective strategy for achieving large and tunable valley polarization in MoTe2. Thus, Mo0.75V0.25Te2 can be considered a promising 2D platform for tunable valleytronic device applications, such as transistors and sensors.
Rapid progress in valleytronics and spintronics is limited by the scarcity of two-dimensional materials that simultaneously provide robust valley splitting and strong spin selectivity. Here we showed that a van der Waals heterostructure (VSe2/VN) built from hexagonal VSe2 and hexagonal VN addressed this gap. Using first-principles density functional theory, phonon, ab initio molecular dynamics stability tests, Bader charge analysis, and Wannier-based Berry-curvature calculations, we demonstrated an energetically and dynamically stable heterostructure that exhibited interlayer charge transfer and a work function intermediate between the constituent monolayers. The electronic structure showed small indirect PBE gap (108.9 meV), with HSE06 indicating a half-metallic tendency; a sizable conduction-band valley splitting (ΔCKK' = 22.9 meV for spin-up and ΔCKK' = 61.3 meV for spin-down); and pronounced spin asymmetry, where the spin-down channel showed a wide semiconducting gap (0.64 eV) while the spin-up channel was nearly gapless. These features yielded a high zero-strain spin-filter efficiency P = 75.4%, tunable to 82.5% under +4% biaxial tensile strain. The heterostructure also supported non-zero, valley-contrasting Berry curvature, and a large anomalous Hall conductivity (peak sigmaxy = 568.33 S/cm). Importantly, mean-field estimation placed the ferromagnetic Curie temperature near room temperature at zero strain (Tc = 284.04 K), while Tc decreased to 183.9 K at +4% strain, the magnetic order remained robust to cryogenic temperatures, providing a beneficial tuning knob to balance spin-filter performance with thermal stability in device-relevant regimes. These results identified VSe2/VN as a practical, strain-tunable platform for integrated valleytronic, spintronic devices, and for exploring anomalous Hall and valley-dependent transport phenomena.
Strain- and potential-controlled tunneling in monolayer MoS2
We present a theoretical study of spin- and valley-resolved quantum transport in monolayer MoS2 under the combined influence of mechanical strain and an external scalar potential, a combination whose simultaneous unexplored. Within an effective massive Dirac Hamiltonian that incorporates intrinsic spin--orbit coupling, strain induces valley-dependent momentum shifts that lift the degeneracy between the K and K′ valleys and strongly modify the transport characteristics. The scalar potential modifies the tunneling spectrum, leading to pronounced changes in resonant transmission, Fabry--Pérot interference, and conductance. We show that the interplay between strain and electrostatic potential enables efficient control of both valley and spin polarization of the transmitted current. In particular, we identify a dual-knob control scheme in which the barrier width governs the frequency of conductance oscillations while strain independently controls their phase and amplitude. Furthermore, we predict electrostatic spin inversion -- a sign reversal of spin polarization achievable purely by gate tuning at finite strain, requiring no geometric reconfiguration. Depending on the strain orientation, the transmission probability and conductance can be selectively suppressed or enhanced, resulting in highly tunable valley- and spin-polarized transport. These findings demonstrate that strain and potential engineering provide orthogonal and independently operable mechanisms for controlling conductance as well as spin and valley degrees of freedom in monolayer MoS2, offering promising prospects for spintronic and valleytronic device applications.
Field-tunable spin-valley transport in monolayer MoS2
We study field-controlled spin-valley transport in monolayer MoS2 through a single electrostatic barrier and a uniform off-resonant elliptically polarized irradiation. Starting from the massive Dirac Hamiltonian with intrinsic spin-orbit coupling, we use a high-frequency Floquet expansion to obtain an effective static model with a laser-renormalized mass (gap) term. We solve the scattering problem by spinor matching and derive the exact analytic expression for the transmission. The numerical results show that the drive tunes both the spin-valley-dependent propagation threshold inside the barrier and the Fabry-Pérot phase, creating controllable pass/stop bands. By varying both the laser intensity (amplitude) and the polarization shape, we show that the same junction can be switched between broadband valley filtering and resonance-selective operation, and the valley contrast remains visible in the Landauer conductance. Our findings establish an efficient route for realizing optically reconfigurable valleytronic and spintronic functionalities in MoS2.
Defects in atomically thin van der Waals materials have recently been investigated as sources of spin-photon entanglement with sensitivity to strain tuning. Unlike many two-dimensional materials, quasi-one-dimensional materials such as transition metal trichalcogenides exhibit in-plane anisotropy resulting in axis-dependent responses to compressive and tensile strains. Herein, we characterize the tunable spin and optical properties of intrinsic vacancy defects in titanium trisulfide (TiS3) and niobium trisulfide (NbS3) nanowires. Within our ab initio approach, we show that sulfur vacancies and divacancies (VS and VD , respectively) in TiS3 and NbS3 adopt strain-dependent defect geometries between in-plane strains of -3 % and 3 %. The calculated electronic structures indicate that both VS and VD possess in-gap defect states with optically bright electronic transitions whose position relative to the conduction and valence bands varies with in-plane strain. Further, our calculations predict that VS in TiS3 and VD in NbS3 exhibit transitions in their ground state spins; specifically, a compressive strain of 0.4 % along the direction of nanowire growth causes a shift from a triplet state to a singlet state for the VS defect in TiS3, whereas a tensile strain of 2.9 % along the same direction in NbS3 induces a triplet ground state with a zero-phonon line of 0.83 eV in the VD defect. Our work shows that the anisotropic geometry of TiS3 and NbS3 nanowires offers exceptional tunability of optically active spin defects that can be used in quantum applications.
In Si(111) crystals, a strong biaxial tensile strain applied within the (111) plane is considered to shift the lowest energy point of the conduction band from the Δ valley to the L valley. Electrons confined in this L valley experience a splitting of their quadruply degenerate energy levels into an undegenerate single-level ground state (L1) and a triply degenerate excited state (L3). The energy of the single-level ground state is sufficiently low relative to the energies of the L3 valley and the Δ valley, making it optimal as a two-level system for a qubit. Using deformation potential theory and incorporating quantum effects from electron confinement in the SiGe/Si(111)/SiGe structure, we determine the value of the biaxial tensile strain causing the shift of the conduction band energy minimum from the Δ valley to the L valley, along with the corresponding Ge concentration. We also calculate the critical thickness for the plastic relaxation of the Si quantum well under this large biaxial tensile strain and examine the feasibility of realizing it as a SiGe/Si(111)/SiGe heterostructure.