Prediction of stable BC3N2 monolayer from first-principles calculations: Stoichiometry, crystal structure, electronic and adsorption properties

Raman and first-principles study of the pressure-induced Mott-insulator to metal transition in bulk FePS3

“…Pressure is an excellent tool for tuning the structural, electronic [23][24][25][26], and topological [27] properties [24,25,28] of materials. First-principles calculations have been effectively used to understand the stability of materials through their electronic structure [29][30][31]. Although previous electronic band structure calculations for the bulk FePS 3 predicted its metallic nature [32], experiments confirmed the material as a Mott insulator with a band gap of ~ 1.5 eV, which is the lowest in the TMPX 3 family [33].…”

Recent Developments of Solar Stills and Humidification De-humidification Desalination Systems: A Review

“…Furthermore, to adequate water quality the augmentation of membrane desalination system with solar power was recommended [34,44]. The integration of membrane desalination (MD) systems with low-grade energy was performed by Yadav et al [45].…”

Enhanced Electrocatalytic Activity of Nickel Cobalt Phosphide Nanoparticles Anchored on Porous N-Doped Fullerene Nanorod for Efficient Overall Water Splitting

“…On the other hand, the electronic structure could be modified by surface engineering, such as heteroatom doping, , defects, , and vacancies . A nitrogen atom with 2p orbital electrons usually serves as a donor to enrich the charge density of the surrounding atoms. ,− In fact, it is not feasible to synthesize an electrocatalyst that reconciles the morphology with an electronic structure. In this regard, rational design and construction of novel electrocatalysts with a rich active site, fast charge transport, and good conductivity are of critical value, but challenges remain.…”