相关论文: Designing Superionic Conductors Using Tetrahedrall…
Two-dimensional conjugated metal-organic frameworks (2D c-MOFs) are emerging as a unique class of 2D electronic materials. However, intrinsically semiconducting 2D c-MOFs with gaps in the Vis-NIR and high charge carrier mobility have been…
The structural origin of Cu+ ions conductivity in Cu6PS5I single crystals is described in terms of structural phase transitions studied by X-ray diffraction, polarizing microscope and calorimetric measurements. Below the phase transition at…
In the quest of green energy, Solid Oxide Fuel Cells (SOFC) have drawn considerable attention for chemical-to-electric energy conversion. In the present paper, we report an enhancement of ionic conductivity in Cu2P2-xVxO7 by vanadium…
All-solid-state batteries using sodium are promising candidates for next-generation rechargeable batteries due to the limited lithium resources. A practical sodium battery requires an electrolyte with high conductivity. Cubic Na$_3$PS$_4$…
Tetrahedrite-based ($\textrm{Cu}_{12}\textrm{Sb}_{4}\textrm{S}_{13}$) materials are candidates for good thermoelectric generators due to their intrinsic, very low thermal conductivity and high power factor. One of the current limitations is…
The Li$_2$S-P$_2$S$_5$ pseudo-binary system has been a valuable source of promising superionic conductors, with $\alpha$-Li$_3$PS$_4$, $\beta$-Li$_3$PS$_4$, HT-Li$_7$PS$_6$, and Li$_7$P$_3$S$_{11}$ having excellent room temperature Li-ion…
There have been several proposals for platforms sustaining topological superconductivity in high temperature superconductors, in order to make use of the larger superconducting gap and the expected robustness of Majorana zero modes towards…
Oxides with good p-type conductivity have been long sought after to achieve high performance all-oxide optoelectronic devices. Divalent Sn(II) based oxides are promising candidates because of their rather dispersive upper valence bands…
Recently there has been an increase in demand for soft and biocompatible electronic devices capable of withstanding large stretch. Ionically conductive polymers present a promising class of soft materials for these emerging applications due…
Recent theoretical advances, based on a combination of concepts from Thouless' topological theory of adiabatic charge transport and a newly introduced gauge-invariance principle for transport coefficients, have permitted to connect (and…
Accelerated materials discovery is an urgent demand to drive advancements in fields such as energy conversion, storage, and catalysis. Property-directed generative design has emerged as a transformative approach for rapidly discovering new…
We performed large-scale molecular dynamics simulations based on a machine-learning force field (MLFF) to investigate the Li-ion transport mechanism in cation-disordered Li$_3$TiCl$_6$ cathode at six different temperatures, ranging from…
Crystal structure design is important for the discovery of new highly functional materials because crystal structure strongly influences material properties. Crystal structures are composed of space-filling polyhedra, which affect material…
Superionic conductors, or solid-state ion-conductors surpassing 0.01 S/cm in conductivity, can enable more energy dense batteries, robust artificial ion pumps, and optimized fuel cells. However, tailoring superionic conductors require…
The composite material, consisting of metallic particles Ag5Pb2O6 diluted in insulating CuO matrix, has been investigated in a narrow concentration range separating ballistic tunnel transport from hopping conductivity. The formation of…
Many plastic crystals, molecular solids with long-range, center-of-mass crystalline order but dynamic disorder of the molecular orientations, are known to exhibit exceptionally high ionic conductivity. This makes them promising candidates…
Tunneling of electrons through rotor-stator anthracene aldehyde molecular interfaces is studied with a combined ab initio and model approach. Molecular electronic structure calculated from first principles is utilized to model different…
We describe a framework for designing novel materials, combining modern first-principles electronic structure tools, materials databases, and evolutionary algorithms capable of exploring large configurational spaces. Guided by the chemical…
Over the past two decades, unconventional superconductivity with gap symmetry other than s-wave has been found in several classes of materials, including heavy fermion (HF), high-T_c, and organic superconductors. Unconventional…
High-temperature iron-based superconductivity develops in a structure with unusual lattice-orbital geometry, based on a planar layer of Fe atoms with 3d orbitals and tetrahedrally coordinated by anions. Here we elucidate the electronic role…