Theoretical insights into single-atom catalysts for improved charging and discharging kinetics of Na-S and Na-Se batteries.

Dissolution of poly-sulfide/selenides (p-S/Ses) intermediates into electrolytes, commonly known as the shuttle effect, has posed a significant challenge in the development of more efficient and reliable Na-S/Se batteries. Single-atom catalysts (SACs) play a crucial role in mitigating the shuttling of Na-pS/Ses and in promoting NaS/Se redox processes at the cathode. In this work, single transition metal atoms Co, Fe, Ir, Ni, Pd, Pt, and Rh supported in nitrogen-deficient graphitic carbon nitride (rg-CN) are investigated to explore the charging and discharging kinetics of Na-S and Na-Se batteries using Density Functional Theory calculations.

Density functional theory study of the structure, stability, magnetic properties, and (hyper)polarizability of (sub-nm) rare-earth (RE) doped gold clusters: Au5RE with RE = Sc, Y, La-Lu.

Rare-earth doped materials are of immense interest for their potential applications in linear and nonlinear photonics. There is also intense interest in sub-nanometer gold clusters due to their enhanced stability and unique optical, magnetic, and catalytic properties. To leverage their emergent properties, here we report a systematic study of the geometries, stability, electronic, magnetic, and linear and nonlinear optical properties of Au5RE (RE = Sc, Y, La-Lu) clusters using density-functional theory.

Janus β-PdXY (X/Y = S, Se, Te) materials with high anisotropic thermoelectric performance.

Two-dimensional (2D) materials have garnered considerable attention as emerging thermoelectric (TE) materials owing to their unique density of states (DOS) near the Fermi level. We investigate the TE performance of Janus β-PdXY (X/Y = S, Se, Te) monolayer materials as a function of carrier concentration and temperature in the mid-range from 300 to 800 K by combining density functional theory (DFT) and semi-classical Boltzmann transport theory. The phonon dispersion spectra and AIMD simulations confirm their thermal and dynamic stability.

Engineering 2D Materials for Photocatalytic Water-Splitting from a Theoretical Perspective.

Splitting of water with the help of photocatalysts has gained a strong interest in the scientific community for producing clean energy, thus requiring novel semiconductor materials to achieve high-yield hydrogen production. The emergence of 2D nanoscale materials with remarkable electronic and optical properties has received much attention in this field. Owing to the recent developments in high-end computation and advanced electronic structure theories, first principles studies offer powerful tools to screen photocatalytic systems reliably and efficiently.

Stability, optoelectronic and thermal properties of two-dimensional Janus-TeS.

Motivated by recent progress in the two-dimensional (2D) materials of group VI elements and their experimental fabrication, we have investigated the stability, optoelectronic and thermal properties of Janus-TeS monolayer using first-principles calculations. The phonon dispersion and MD simulations confirm its dynamical and thermal stability. The moderate band gap (∼1.

Stability, electronic and mechanical properties of chalcogen (Se and Te) monolayers.

The successful experimental fabrication of 2D tellurium (Te) has resulted in growing interest in the monolayers of group VI elements. By employing density functional theory, we have explored the stability and electronic and mechanical properties of 1T-MoS-like chalcogen (α-Se and α-Te) monolayers. Phonon spectra are free from imaginary modes suggesting these monolayers to be dynamically stable.

Pressure and electric field tuning of Schottky contacts in PdSe/ZT-MoSe van der Waals heterostructure.

A two-dimensional van der Waals (vdW) heterostructure (PdSe/ZT-MoSe) has been investigated through vdW corrected density functional theory. ZT-MoSe acts as a Dirac material with an anisotropic Dirac cone and variable Fermi velocity (0.52-1.