Sodium-ion batteries (SIBs) have attracted considerable attention due to the intrinsic safety and high abundance of sodium. However, lack high-performance anode materials becomes a main obstacle for development SIBs. Here, we identify an ideal material, metallic TiC3 monolayer with not only remarkably storage capacity 1278 mA h g–1 but also low barrier energy open-circuit voltage, through first-principles swarm-intelligence structure calculations. still keeps after adsorbing two-layer Na...

The present study of structure–property relationships and disclosure fascinating amplified spontaneous emission (ASE) behavior an organic molecule not only exhibits the individual effect molecular conformation arrangement on properties crystal separately, but also indicates that some concealed elegant solids can be achieved through manipulating polymorphic form. As a service to our authors readers, this journal provides supporting information supplied by authors. Such materials are peer...

Abstract Conventional lithium-ion batteries embrace graphite anodes which operate at potential as low metallic lithium, subjected to poor rate capability and safety issues. Among possible alternatives, oxides based on titanium redox couple, such spinel Li 4 Ti 5 O 12 , have received renewed attention. Here we further expand the horizon include a perovskite structured titanate La 0.5 TiO 3 into this promising family of anode materials. With average around 1.0 V vs. + /Li, exhibits high...

Highly efficient long-wavelength thermally activated delayed fluorescence (TADF) materials are developed using 2,3-dicyanopyrazino phenanthrene (DCPP) as the electron acceptor (A), and carbazole (Cz), diphenylamine (DPA), or 9,9-dimethyl-9,10-dihydroacridine (DMAC) donor (D). Because of large, rigid π-conjugated structure strong electron-withdrawing capability DCPP, TADF molecules with emitting colors ranging from yellow to deep-red realized different electron-donating groups π-conjugation...

Graphene and phosphorene are two major types of atomically thin two-dimensional materials under extensive investigation. However, the zero band gap graphene instability greatly restrict their applications. Here, we make first-principle unbiased structure search calculations to identify a new buckled graphene-like PC6 monolayer with number desirable functional properties. The is direct-gap semiconductor 0.84 eV, it has an extremely high intrinsic conductivity anisotropic character (i.e., its...

Due to its outstanding safety and high energy density, all-solid-state lithium-sulfur batteries (ASLSBs) are considered as a potential future storage technology. The electrochemical reaction pathway in ASLSBs with inorganic solid-state electrolytes is different from Li-S liquid electrolytes, but the mechanism remains unclear. By combining operando Raman spectroscopy ex situ X-ray absorption spectroscopy, we investigated of sulfur (S8 ) ASLSBs. Our results revealed that no Li2 S8, S6, S4 were...

Observation of high-temperature superconductivity in compressed sulfur hydrides has generated an irresistible wave searches for new hydrogen-containing superconductors. We herein report the prediction high-${T}_{c}$ tellurium stabilized at megabar pressures identified by first-principles calculations combination with a swarm structure search. Although is isoelectronic to or selenium, its heavier atomic mass and weaker electronegativity makes fundamentally distinct from selenium...

Electrides are unique compounds where most of the electrons reside at interstitial regions crystal behaving as anions, which strongly determines its physical properties. Interestingly, magnitude and distribution can be effectively modified either by modulating chemical composition or external conditions (e.g., pressure). Most electrides under high pressure nonmetallic, superconducting very rare. Here we report that a pressure-induced stable Li6P electride, identified first-principles swarm...

The negative oxidation state of gold (Au) has drawn a great attention due to its unusual valence that induces exotic properties in compounds, including ferroelectricity and electronic polarization. Although monatomic anionic (Au–) been reported, higher Au not observed yet. Here we propose high pressure becomes controllable method for preparing through reaction with lithium. First-principles calculations combination swarm structural searches disclosed chemical reactions between Li at...

Sodium-ion batteries (SIBs) have become one of the most promising energy storage devices due to high abundance and safety sodium.

Two dimensional TaC₂is a promising anode material from the standpoint of high specific capacity, fast Li diffusion rate, low operating voltage, and good electronic conductivity.

For the development of high-performance spintronic nanodevices, one most urgent and challenging tasks is preparation two-dimensional materials with room-temperature ferromagnetism a large magnetic anisotropic energy (MAE). Through first-principles swarm-intelligence structural search calculations, we identify an ideal ferromagnetic Fe3P monolayer, in which Fe atoms show perfect Kagome lattice, leading to strong in-plane Fe–Fe coupling. The predicted Curie temperature reaches ∼420 K, its MAE...

An important goal in chemistry is to prepare compounds with unusual oxidation states showing exciting properties. For gold (Au), the relativistic expansion of its 5d orbitals makes it form high state compounds. Thus far, highest Au known +5. Here, we propose pressure as a controllable method for preparing +4 and +6 via reaction fluorine. First-principles swarm-intelligence structure search identifies two hitherto unknown stoichiometric compounds, AuF4 AuF6, exhibiting typical molecular...

Pine-needle-like CuS with a unique morphology delivers high capacity and superior rate capability through two-electron conversion reaction.

The design of materials meeting the rigorous requirements photocatalytic water splitting is still a challenge. Anisotropic Janus 2D exhibit great potential due to outstandingly high efficiency. Unfortunately, these are scarce. By means ab initio swarm-intelligence search calculations, we identify SiP2 monolayer with structure (i.e., out-of-plane asymmetry). material turns out be semiconducting an indirect band gap 2.39 eV enclosing redox potentials water. Notably, oxygen and hydrogen...

Located at crystal voids, interstitial anion electrons (IAEs) have diverse topologies, which may be tuned to achieve different properties. Elucidating the role of IAEs in electron-phonon coupling (EPC), and using it design electride superconductors, leads current prediction superconducting ${\mathrm{Li}}_{8}\mathrm{Au}$ high pressure. We suggest that occurence high-temperature superconductivity electrides requires high-symmetry structures with hydrogenlike cages, an electron acceptor element...

The discovery of superconductivity in electrides, where partial electrons are localized lattice interstices, labeled as interstitial anionic (IAEs), introduces a different category known electride superconductors. Understanding the role IAEs electron-phonon coupling (EPC) is crucial for development In this study, we demonstrate that an increased net charge enhances EPC 12 $\mathrm{L}{\mathrm{i}}_{8}{\mathrm{H}}_{n}$ ($n=4--7$) exhibiting cubic/tetragonal symmetry and diverse topologies....

The structural model of a VC 4 monolayer and fast sodiation/desodiation processes with low activation barrier energy.

Two-dimensional (2D) materials with ferromagnetism and piezoelectricity have drawn great attention due to their promising application fundamental significance. Using first-principles swarm structure search calculations, we predicted a 2D Janus FeGeN3, quintet atomic layers of N–Fe–N–Ge–N, demonstrating desirable coexistence piezoelectricity. It has an out-of-plane piezoelectric response −0.31 pm/V, robust ferromagnetic order Curie temperature (TC) 302 K, excellent semiconductivity bandgap...

Seven perylene bisimide derivatives with different molecular packings and intermolecular interactions were investigated in detail within Marcus-Levich-Jortner formalism at the level of density functional theory (DFT). In theory, we further proved report that halogen substitutions core position lead to their single crystals thus obviously electron transport properties. Here, insight into geometries, character frontier orbitals, decompositions reorganization energies transfer integrals...

Two deep blue emitting materials PPI-PPITPA and PPI-PPIPCz with dual carrier transport properties small singlet-triplet splitting features are designed synthesized. were used not only as non-doped layers to fabricate highly efficient OLEDs, but also hosts construct high performance green, yellow red phosphorescent OLEDs.

Abstract Recent discovery of high-temperature superconductivity ( T c = 190 K) in sulfur hydrides at megabar pressures breaks the traditional belief on limit 40 K for conventional superconductors and opens up doors searching new compounds made light elements. Selenium is a sister isoelectronic element sulfur, with larger atomic core weaker electronegativity. Whether selenium share similar remains elusive, but it subject considerable interest. First-principles swarm structure predictions are...

Li₂S₂ acts as an intermediate product and spontaneously disproportionates into Li₂S plus S in a Li–S battery.

Abstract Graphene oxide (GO)‐based resistive‐switching (RS) memories offer the promise of low‐temperature solution‐processability and high mechanical flexibility, making them ideally suited for future flexible electronic devices. The RS GO can be recognized as electric‐field‐induced connection/disconnection nanoscale reduced graphene (RGO) conducting filaments (CFs). Instead operating an electrical FORMING process, which generally results in randomness RGO CFs due to current overshoot, a TiO...