Structural, Electronic, Mechanical, and Thermodynamic Properties of Na Deintercalation from Olivine NaMnPO: First-Principles Study.

The impact of Na atom deintercalation on olivine NaMnPO was investigated in a first-principle study for prospective use as cathode materials in Na-ion batteries. Within the generalized gradient approximation functional with Hubbard (U) correction, we used the plane-wave pseudopotential approach. The calculated equilibrium lattice constants are within 5% of the experimental data.

Electronic, Structural, and Optical Properties of Mono-Doped and Co-Doped (210) TiO Brookite Surfaces for Application in Dye-Sensitized Solar Cells-A First Principles Study.

Titanium dioxide (TiO) polymorphs have recently gained a lot of attention in dye-sensitized solar cells (DSSCs). The brookite polymorph, among other TiO polymorphs, is now becoming the focus of research in DSSC applications, despite the difficulties in obtaining it as a pure phase experimentally. The current theoretical study used different nonmetals (C, S and N) and (C-S, C-N and S-N) as dopants and co-dopants, respectively, to investigate the effects of mono-doping and co-doping on the electronic, structural, and optical structure properties of (210) TiO brookite surfaces, which is the most exposed surface of brookite.