Fluorinated Fullerenes as Electrolyte Additives for High Ionic Conductivity Lithium-Ion Batteries.

Currently, lithium-ion batteries have an increasingly urgent need for high-performance electrolytes, and additives are highly valued for their convenience and cost-effectiveness features. In this work, the feasibilities of fullerenes and fluorinated fullerenes as typical bis(fluorosulfonyl)imide/1,2-dimethoxymethane (LiFSI/DME) electrolyte additives are rationally evaluated based on density functional theory calculations and molecular dynamic simulations. Interestingly, electronic structures of C, CF, CF, CF, 1-CF, and 2-CF are found to be compatible with the properties required as additives.

Magnetic-ferroelectric synergic control of multilevel conducting states in van der Waals multiferroic tunnel junctions towards in-memory computing.

van der Waals (vdW) multiferroic tunnel junctions (MFTJs) based on two-dimensional materials have gained significant interest due to their potential applications in next-generation data storage and in-memory computing devices. In this study, we construct vdW MFTJs by employing monolayer MnSe as the spin-filter tunnel barrier, TiTe as the electrodes and InS as the tunnel barrier to investigate the spin transport properties based on first-principles quantum transport calculations. It is highlighted that apparent tunneling magnetoresistance (TMR) and tunneling electroresistance (TER) effects with a maximum TMR ratio of 6237% and TER ratio of 1771% can be realized by using bilayer InS as the tunnel barrier under finite bias.

Predicted superconductivity in one-dimensional AHfB-type electrides.

Inorganic electrides are considered potential superconductors due to the unique properties of their anionic electrons. However, most electrides require external high-pressure conditions to exhibit considerable superconducting transition temperatures (). Therefore, searching for superconducting electrides under low or moderate external pressures is of significant research interest and importance.

Contact engineering for 2D Janus MoSSe/metal junctions.

The flourish of two-dimensional (2D) materials provides a versatile platform for building high-performance electronic devices in the atomic thickness regime. However, the presence of the high Schottky barrier at the interface between the metal electrode and the 2D semiconductors, which dominates the injection and transport efficiency of carriers, always limits their practical applications. Herein, we show that the Schottky barrier can be controllably lifted in the heterostructure consisting of Janus MoSSe and 2D vdW metals by different means.

Unraveling the Emerging Photocatalytic, Thermoelectric, and Topological Properties of Intercalated Architecture MZX (M = Ga and In; Z = Si, Ge and Sn; X = S, Se, and Te) Monolayers.

The continuous advancements in studying two-dimensional (2D) materials pave the way for groundbreaking innovations across various industries. In this study, by employing density functional theory calculations, we comprehensively elucidate the electronic structures of MZX (M = Ga and In; Z = Si, Ge, and Sn; X = S, Se, and Te) monolayers for their applications in photocatalytic, thermoelectric, and spintronic fields. Interestingly, GaSiS, GaSiSe, InSiS, and InSiSe monolayers are identified to be efficient photocatalysts for overall water splitting with band gaps close to 2.

Out-of-plane polarization modulated band alignments in-InX/-InX(X = S and Se) vdW heterostructures.

The construction of two-dimensional (2D) van der Waals (vdW) heterostructures is an effective strategy to overcome the intrinsic disadvantages of individual 2D materials. Herein, by employing first-principles calculations, the electronic structures and potential applications in the photovoltaic field of the-InX/-InX(X = S and Se) vdW heterostructures have been systematically unraveled. Interestingly, the band alignments of-InS/-InS,-InSe/-InSe, and-InSe/-InSheterostructures can be transformed from type-I to type-II by switching the polarization direction of-InXlayers.

Enhanced Electrochemical Performance of a Ti-Cr-Doped LiMnNiO Cathode Material for Lithium-Ion Batteries.

Ti, Cr dual-element-doped LiMnNiO (LNMO) cathode materials (LTNMCO) were synthesized by a simple high-temperature solid-phase method. The obtained LTNMCO shows the standard structure of the 3 space group, and the Ti and Cr doped ions may replace the Ni and Mn sites in LNMO, respectively. The effect of Ti-Cr doping and single-element doping on the structure of LNMO was studied by X-ray diffraction (XRD), Fourier transform infrared (FT-IR), X-ray photoelectron spectroscopy (XPS), and scanning electron microscopy (SEM) characteristics.

Promising MCO/MoX (M = Hf, Zr; X = S, Se, Te) Heterostructures for Multifunctional Solar Energy Applications.

Two-dimensional van der Waals (vdW) heterostructures are potential candidates for clean energy conversion materials to address the global energy crisis and environmental issues. In this work, we have comprehensively studied the geometrical, electronic, and optical properties of MCO/MoX (M = Hf, Zr; X = S, Se, Te) vdW heterostructures, as well as their applications in the fields of photocatalytic and photovoltaic using density functional theory calculations. The lattice dynamic and thermal stabilities of designed MCO/MoX heterostructures are confirmed.

Computational mining of GeH-based Janus III-VI van der Waals heterostructures for solar cell applications.

The asymmetrical group III-VI monolayer Janus MXY (M = Al, Ga, In; X ≠ Y = S, Se, Te) have attracted widespread attention due to their significant optical absorption properties, which are the potential building blocks for van der Waals (vdW) heterostructure solar cells. In this study, we unraveled an InSTe/GeH vdW heterostructure as a candidate for solar cells by screening the Janus MXY and GeH monolayers on lattice mismatches and electronic band structures based on first-principles calculations. The results highlight that the InSTe/GeH vdW heterostructure exhibits a type-II band gap of 1.

Giant tunneling magnetoresistance in two-dimensional magnetic tunnel junctions based on double transition metal MXene ScCrCF.

Two-dimensional (2D) transition metal carbides (MXenes) with intrinsic magnetism and half-metallic features show great promising applications for spintronic and magnetic devices, for instance, achieving perfect spin-filtering in van der Waals (vdW) magnetic tunnel junctions (MTJs). Herein, combining density functional theory calculations and nonequilibrium Green's function simulations, we systematically investigated the spin-dependent transport properties of 2D double transition metal MXene ScCrCF-based vdW MTJs, where ScCrCF acts as the spin-filter tunnel barriers, 1T-MoS acts as the electrode and 2H-MoS as the tunnel barrier. We found that the spin-up electrons in the parallel configuration state play a decisive role in the transmission behavior.

Computational mining of endohedral C electrides: tri-metal alkali and alkaline-earth encapsulation.

C is the second most abundant fullerene next to C. In this work, the exploration of C based electrides is proposed by theoretical encapsulation of group I/II trimetallic clusters into the C cage. Herein, we provide computational evidence that endohedral metallofullerenes M@C (M = Li, Na, K, Be, Mg, Ca, Sr, Ba) can exist stably by calculating encapsulation energies and analyzing atom centered density matrix propagation molecular dynamics simulations.

Influence of Al-O and Al-C Clusters on Defects in Graphene Nanosheets Derived from Coal-Tar Pitch via AlC Precursor.

By treating AlC as the precursor and growth environment, graphene nanosheets (GNs) can efficiently be derived from coal-tar pitch, which has the advantages of simple preparation process, high product quality, green environmental protection, low equipment requirements and low preparation cost. However, the defects in the prepared GNs have not been well understood. In order to optimize the preparation process, based on density functional theory calculations, the influence mechanism of Al-O and Al-C clusters on defects in GNs derived from coal-tar pitch via AlC precursor has been systematically investigated.

Comprehensive understanding of intrinsic mobility and sub-10 nm quantum transportation in GaSSe monolayer.

Two-dimensional chalcogenides could play an important role in solving the short channel effect and extending Moore's law in the post-Moore era due to their excellent performances in the spintronics and optoelectronics fields. In this paper, based on theoretical calculations combining density functional theory and non-equilibrium Green's function, we have systematically explored the intrinsic mobility in the GaSSe monolayer and quantum transport properties of sub-10 nm GaSSe field-effect transistors (FET). Interestingly, the GaSSe monolayer presents high intrinsic electron mobility up to 10 cm (V s).

Strain-Enhanced Thermoelectric Performance in GeS Monolayer.

Strain engineering has attracted extensive attention as a valid method to tune the physical and chemical properties of two-dimensional (2D) materials. Here, based on first-principles calculations and by solving the semi-classical Boltzmann transport equation, we reveal that the tensile strain can efficiently enhance the thermoelectric properties of the GeS monolayer. It is highlighted that the GeS monolayer has a suitable band gap of 1.

The interlayer coupling modulation of a g-CN/WTe heterostructure for solar cell applications.

Constructing van der Waals (vdW) heterostructures has been proved to be an excellent strategy to design or modulate the physical and chemical properties of 2D materials. Here, we investigated the electronic structures and solar cell performances of the g-CN/WTe heterostructure first-principles calculations. It is highlighted that the g-CN/WTe heterostructure presents a type-II band edge alignment with a band gap of 1.

Enhancement of the thermoelectric properties of Zintl phase SrMgBi by Na-doping.

Due to their low lattice thermal conductivity and manipulable electronic properties, ABX Zintl phases have been widely studied for thermoelectric applications. This has motivated numerous efforts to focus on the exploration of novel ABX Zintl thermoelectrics. In this study, SrMgBi was systematically investigated to reveal its potential for thermoelectric application.

Computational discovery of PtS/GaSe van der Waals heterostructure for solar energy applications.

2D van der Waals (vdW) heterostructures as potential materials for solar energy-related applications have been brought to the forefront for researchers. Here, by employing first-principles calculations, we proposed that the PtS/GaSe vdW heterostructure is a distinguished candidate for photocatalytic water splitting and solar cells. It is shown that the PtS/GaSe heterostructure exhibits high thermal stability with an indirect band gap of 1.

InSe/Te van der Waals Heterostructure as a High-Efficiency Solar Cell from Computational Screening.

Designing the electronic structures of the van der Waals (vdW) heterostructures to obtain high-efficiency solar cells showed a fascinating prospect. In this work, we screened the potential of vdW heterostructures for solar cell application by combining the group III-VI MX (M = Al, Ga, In and X = S, Se, Te) and elementary group VI X (X = Se, Te) monolayers based on first-principle calculations. The results highlight that InSe/Te vdW heterostructure presents type-II electronic band structure feature with a band gap of 0.

Structural, Electronic, and Nonlinear Optical Properties of CH and CCl Encapsulating Li and F Atoms.

Recently, nonclassical fullerene derivatives CH and CCl, which both contain two negatively curved moieties of heptagons, have been successfully synthesized. Inspired by these experimental achievements, the structural and electronic properties of CH, CCl, Li@CH, F@CH, Li@CCl, and F@CCl were systematical studied through density functional theory calculations in this work. Our results show that the reduction of the front molecular orbital gap of fullerene derivatives occurs with the introduction of Li and F atoms.

GeP/NbX (X=S, Se) Nano-Heterostructures: Promising Isotropic Flexible Anodes for Lithium-Ion Batteries with High Lithium Storage Capacity.

A new trend is emerging that flexible batteries will play an indispensable role in the progress of social science and technology. However, flexibility exists only in a single direction for the existing electrode material. Searching for flexible battery materials has attracted more and more attention from researchers.

High-performance III-VI monolayer transistors for flexible devices.

Group III-VI family MX (M = Ga and In, and X = S, Se, and Te) monolayers have attracted global interest for their potential applications in electronic devices due to their unexpectedly high carrier mobility. Herein, via density functional theory calculations as well as ab initio quantum transport simulations, we investigated the performance limits of MX monolayer metal oxide semiconductor field-effect transistors (MOSFETs) at the sub-10 nm scale. Our results highlighted that the MX monolayers possessed good structural stability and mechanical isotropy with large ultimate strains and low Young's modulus, which are intensely anticipated in the next-generation flexible devices.

Two-dimensional O-phase group III monochalcogenides for photocatalytic water splitting.

The atomically thin group III monochalcogenides have emerged as potential candidates for nanoscale optoelectronic applications due to their tunable bandgaps and high carrier mobility. In this work, by means of ab initio calculations, we have systematically investigated the geometrical structures, electronic structures, and optical properties of the orthogonal phase (O-phase) group III monochalcogenides MX (M  =  Ga and In, X  =  S, Se and Te) monolayers, nanoribbons, heterostructures and their potential applications as photocatalysts for water splitting. It is highlighted that the two-dimensional (2D) O-phase MX monolayers not only are dynamically and thermally stable, but also exhibit distinguished optical properties (~10 cm) with broad absorption spectrum in the visible and ultraviolet light regions.

Comprehensive understanding of intrinsic mobility in the monolayers of III-VI group 2D materials.

Monolayers of III-VI group two-dimensional (2D) materials MX (M = Ga and In and X = S, Se, and Te) have attracted global interest for potential applications in electronic and photoelectric devices due to their attractive physical and chemical characteristics. However, a comprehensive understanding of the distinguished carrier mobility in MX monolayers is of great importance and not yet clear. Herein, using a Boltzmann transport equation (BTE) solver and first principles calculations, we have precisely revealed that the intrinsic mobility in MX monolayers is significantly limited by phonon scattering.

III-VI van der Waals heterostructures for sustainable energy related applications.

van der Waals (vdW) heterostructures, achieved by binding various two-dimensional (2D) materials together via vdW interaction, expand the family of 2D materials and show fascinating possibilities. In this work, we have systematically investigated the geometrical structures, electronic structures, and optical properties of III-VI (MX, M = Ga, In and X = S, Se, Te) vdW heterostructures and their corresponding applications in sustainable energy related areas based on first principles calculations. It is highlighted that different heterostructure types can be achieved in spite of the similar electronic structures of MX monolayers.

The facile synthesis and bioactivity of a 3D nanofibrous bioglass scaffold using an amino-modified bacterial cellulose template.

Porous bioglass (BG) scaffolds are of great importance in tissue engineering because of their excellent osteogenic properties for bone regeneration. Herein, we reported for the first time the use of amino-modified bacterial cellulose (NBC) as a template to prepare a three-dimensional (3D) nanofibrous BG scaffold by a facile modified sol-gel approach under ultrasonic treatment. The results suggested that the amino groups on the BC template could effectively promote the absorption of the deposited CaO and SiO precursors, and the as-obtained BG scaffold showed a 3D interconnected porous network structure consisting of nanofibers with a diameter of about 20 nm.