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.

Density Functional Theory Study of Optical and Electronic Properties of (TiO) Clusters for Application in Solar Cells.

A range of solution-processed organic and hybrid organic-inorganic solar cells, such as dye-sensitized and bulk heterojunction organic solar cells have been intensely developed recently. TiO is widely employed as electron transporting material in nanostructured TiO perovskite-sensitized solar cells and semiconductor in dye-sensitized solar cells. Understanding the optical and electronic mechanisms that govern charge separation, transport and recombination in these devices will enhance their current conversion efficiencies under illumination to sunlight.

Optical and Electrochemical Applications of Li-Doped NiO Nanostructures Synthesized via Facile Microwave Technique.

Nanostructured NiO and Li-ion doped NiO have been synthesized via a facile microwave technique and simulated using the first principle method. The effects of microwaves on the morphology of the nanostructures have been studied by Field Emission Spectroscopy. X-ray diffraction studies confirm the nanosize of the particles and favoured orientations along the (111), (200) and (220) planes revealing the cubic structure.

Amorphization and recrystallization study of lithium insertion into manganese dioxide.

Various polymorphs of MnO(2) are widely used as electrode materials in Li/MnO(2) batteries. Electrolytic manganese dioxide (EMD) is the most electrochemically active form of MnO(2) and is very difficult to characterize. Their structural details are still largely unknown owing to the poor quality of X-ray diffraction (XRD) patterns obtained from most MnO(2) samples.