MoS/Mayenite Electride Hybrid as a Cathode Host for Suppressing Polysulfide Shuttling and Promoting Kinetics in Lithium-Sulfur Batteries.

The commercial viability of emerging lithium-sulfur batteries (LSBs) remains greatly hindered by short lifespans caused by electrically insulating sulfur, lithium polysulfides (LiS; 1 ≤ ≤ 8) shuttling, and sluggish sulfur reduction reactions (SRRs). This work proposes the utilization of a hybrid composed of sulfiphilic MoS and mayenite electride (C12A7:e) as a cathode host to address these challenges. Specifically, abundant cement-based C12A7:e is the most stable inorganic electride, possessing the ultimate electrical conductivity and low work function.

Improved Thermoelectric Properties of SrTiO via (La, Dy and N) Co-Doping: DFT Approach.

This work considers the enhancement of the thermoelectric figure of merit, ZT, of SrTiO (STO) semiconductors by (La, Dy and N) co-doping. We have focused on SrTiO because it is a semiconductor with a high Seebeck coefficient compared to that of metals. It is expected that SrTiO can provide a high power factor, because the capability of converting heat into electricity is proportional to the Seebeck coefficient squared.

Understanding the interaction between transition metal doping and ligand atoms of ZnS and ZnO monolayers to promote the CO reduction reaction.

Single-atom catalysts (SACs) obtained by doping transition metal (TM) atoms into stable monolayers are a promising way to improve the CO reduction reaction (CRR) performance. In this work, we theoretically investigated the effect of ligand atoms around the doped TM (TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, and Cu) in ZnO and ZnS for promoting the CRR performance. We found that the ligand atoms around the TM can influence its oxidation state and the electronic properties of the SACs, thus affecting their CRR activity.

The quantum confined Stark effect in N-doped ZnO/ZnO/N-doped ZnO nanostructures for infrared and terahertz applications.

The terahertz (THz) frequency range is very important in various practical applications, such as terahertz imaging, chemical sensing, biological sensing, high-speed telecommunications, security, and medical applications. Based on the density functional theory (DFT), this work presents electronic and optical properties of N-doped ZnO/ZnO/N-doped ZnO quantum well and quantum wire nanostructures. The density of states (DOS), the band structures, effective masses, and the band offsets of ZnO and N-doped ZnO were calculated as the input parameters for the subsequent modeling of the ZnO/N-doped ZnO heterojunctions.