The shift current photovoltaic effect response in wurtzite and zinc blende semiconductors first-principles calculations.

Recently, the search for materials with high photoelectric conversion efficiency has emerged as a significant research hotspot. Unlike p-n junctions, the bulk photovoltaic effect (BPVE) can also materialize within pure crystals. Here, we propose wurtzite and zinc blende semiconductors without inversion symmetry (AgI, GaAs, CdSe, CdTe, SiGe, ZnSe, and ZnTe) as candidates for achieving the BPVE and investigate the factors that affect the shift current.

Four-phonon scattering of so-As and improvement of the thermoelectric properties by increasing the buckling height.

In recent years, more and more thermoelectric (TE) materials have been discovered as the research boom of TE materials advances. However, due to the low conversion efficiency, most of the current TE materials cannot meet the commercial demand. The low-dimensional nanomaterials are promising to break the current status quo of low conversion efficiency of TE materials.

Towards a Stable Layered Vanadium Oxide Cathode for High-Capacity Calcium Batteries.

Calcium-based batteries have promising advantages over multivalent ion batteries. However, the fabrication of highly efficient calcium batteries is limited by the quality of available cathode materials, which motivates the exploration of electrodes that can enable reversible, stable Ca intercalation. Herein, layered vanadium oxide Mg V O ·nH O is used as a calcium battery cathode, and it exhibits a high capacity of 195.

Reconstruction of Supported Metal Nanoparticles in Reaction Conditions.

Metal nanoparticles (NPs) dispersed on a high-surface-area support are normally used as heterogeneous catalysts. Recent in situ experiments have shown that structure reconstruction of the NP occurs in real catalysis. However, the role played by supports in these processes is still unclear.

Alkaline earth metal vanadates as sodium-ion battery anodes.

The abundance of sodium resources indicates the potential of sodium-ion batteries as emerging energy storage devices. However, the practical application of sodium-ion batteries is hindered by the limited electrochemical performance of electrode materials, especially at the anode side. Here, we identify alkaline earth metal vanadates as promising anodes for sodium-ion batteries.

Cation⊗3π: cooperative interaction of a cation and three benzenes with an anomalous order in binding energy.

Cation-π or cation-π-π interaction between one cation and one or two structures bearing rich π-electrons (such as benzene, aromatic rings, graphene, and carbon nanotubes) plays a ubiquitous role in various areas. Here, we analyzed a new type interaction, cation⊗3π, whereby one cation simultaneously binds with three separate π-electron-rich structures. Surprisingly, we found an anomalous increase in the order of the one-benzene binding strength of the cation⊗3π interaction, with K(+) > Na(+) > Li(+).

Critical Dipole Length for the Wetting Transition Due to Collective Water-dipoles Interactions.

The wetting behavior of water on the solid surfaces is fundamental to various physical, chemical and biological processes. Conventionally, the surface with charges or charge dipoles is hydrophilic, whereas the non-polar surface is hydrophobic though some exceptions were recently reported. Using molecular dynamics simulations, we show that there is a critical length of the charge dipoles on the solid surface.