Xiang-Rong Chen

Pristine Janus TeSSe monolayers exhibit weak intrinsic Rashba spin splitting, which severely restricts their practical applications in spintronics. Herein, we construct Janus TeSSe/PtSe₂ van der Waals heterostructures and systematically investigate their structural stability, electronic properties, and electric-field-modulated Rashba effect via density functional theory calculations. Structural screening confirms that the AA-Se-0 stacking configuration with vertical Te–Te interfacial alignment is thermodynamically stable, serving as a valid structural model for further property analysis. Electronic calculations identify the heterostructure as an indirect-bandgap semiconductor, with band gaps of 0.75 eV and 0.553 eV in the absence and presence of spin–orbit coupling, respectively. Significant Rashba spin splitting is observed at the Γ-point conduction band minimum. The equilibrium conduction-band Rashba coefficient is 1.163 eV·Å, 4.7 times that of pristine TeSSe monolayers and comparable to that of the typical strong Rashba material BiTeI, while the valence-band Rashba coefficient is 0.257 eV·Å. The applied vertical electric field enables efficient, reversible, and linear modulation of the Rashba effect while maintaining the semiconducting nature of the system. A positive electric field reinforces the intrinsic interfacial built-in electric field, boosting the conduction-band Rashba coefficient by 31% to 1.52 eV·Å at +0.6 V/Å, whereas a negative electric field suppresses the Rashba response. Charge density difference and electrostatic potential analyses demonstrate that interfacial electron transfer from TeSSe to PtSe₂ generates the built-in electric field and accounts for the enhanced Rashba splitting. External electric fields precisely regulate spin splitting by superposing or counteracting the built-in interfacial field. This study reveals the underlying mechanism of the electric-field-tunable Rashba effect in two-dimensional van der Waals heterostructures, overcomes the spin-modulation bottleneck of primitive Janus monolayers, and provides valuable theoretical insights for the design of low-power, electrically controlled high-performance spintronic devices.

Solid polymer electrolytes (SPEs) are critical for lithium metal batteries (LMBs), yet their practical application is hindered by the intrinsic trade‐off between mechanical strength and ionic transport. Herein, a copolymer electrolyte (RFPE) integrating a rigid styrene sulfonate (SS) backbone and flexible ethylene glycol methyl ether methacrylate (EGMEM) domains is developed to simultaneously achieve high mechanical robustness and fast Li ⁺ transport. The flexible EGMEM domains facilitate rapid Li ⁺ migration and enhanced chain mobility, while the rigid SS backbone provides mechanical reinforcement and stabilizes the electrode/electrolyte interface. Benefiting from this synergistic and decoupled design, the RFPE‐1.0 delivers a higher ionic conductivity of 8.42 × 10 ⁻⁴ S cm ⁻¹ and a Li ⁺ transference number of 0.737 at 30°C. The RFPE‐1.0 enables stable Li/Li symmetric cell cycling for over 2800 hours and maintains 131.09 mAh g ⁻¹ after 200 cycles at 0.5 C in LiFePO ₄ full cells. Moreover, pouch cells further display stable output even under severe mechanical abuse. This work provides an effective strategy for designing high‐performance and safe polymer electrolytes for advanced LMBs.

Giant piezovalley and anomalous valley Hall effects in 2D Cr ₂ Te ₂ O via uniaxial strain, with strain-doping induced piezomagnetism enabling reconfigurable logic.

This study presents a systematic first-principles investigation of the lattice stability, mechanical properties, electronic structure, and lattice thermal conductivity of the Double Half-Heusler compound ScTaCo ₂ Sb ₂ .

This study demonstrates that the electronic structure and magnetothermal response of the Janus VSeTe monolayer are effectively manipulated through carrier doping.

Projected band structures and projected density of states of type-II heterostructure Cs ₂ PbI ₄ /WSe ₂ .

Two-dimensional transition metal carbide/nitride (MXene) conductive inks have broad application prospects in the scalable production of flexible, printable electronics. However, its intrinsic self-stacking and structural instability badly hinder the practical application of MXene inks for microsupercapacitors. Here, we demonstrated quickly ion-transporting and structurally stable heterojunction Ti₃C₂T_x/polyaniline inks by microcosmically intercalating and macroscopically cross-linking for microsupercapacitors. Theoretically, its lower migration energy barrier (2.44 eV) than that of pure Ti₃C₂T_x (3.29 eV) can naturally provide faster ion transport ability. Moreover, its stronger density of states near the Fermi level and the charge redistribution at the heterojunction interface can intrinsically promote easier electronic transmission during electrochemical processes. Experimentally, the as-prepared microsupercapacitors display a high areal capacitance of 71 mF cm^-2, excellent rate performance (93.6%), and long cyclic stability (retains 95.2% of initial capacitance after 10,000 cycles), much more than those of pure MXene microsupercapacitors (42.7 mF cm^-2, 72.5% and 84.3% retention). Evidently, this work provides a way for MXene-based heterojunction construction, promoting practical applications of high-performance MXene electronic inks.

Discovering new two-dimensional (2D) materials and revealing the unique properties and potential applications are common pursuits within condensed matter physics and materials science. This study reported a novel metal-shrouded semiconductor anti-Tl2SSe monolayer (Tl2SSe monolayer featuring anti-MoS2 structures). The density functional theory combined with Boltzmann transport equations is used to investigate the thermal and thermoelectric properties of the anti-Tl2SSe monolayer. Due to low phonon group velocity (vg) and strong acoustic interband scattering, anti-Tl2SSe exhibits an ultralow lattice thermal conductivity (κL) of 0.54 W m−1 K−1 at room temperature. Further electron population and chemical bonding analysis show that the weak bonding of Tl leads to low vg and the antibonding interactions result in strong anharmonicity. Considering the electron–phonon coupling in electron transport, the anti-Tl2SSe monolayer exhibits a high zT value of 1.43 at 400 K. Additionally, the distinctive metal-shrouded structure of anti-Tl2SSe monolayer renders it a superior contact with electrode materials in device applications, which is rare in other 2D semiconductors. Our calculation results can provide a new paradigm in the thermoelectric material design.