Phase Separation of Br-Doped CsPbI: A Combined Cluster Expansion, Monte Carlo, and DFT Study.

Cluster expansion, which is a method that describes the concentration-dependent thermodynamic properties of materials while maintaining density functional theory accuracy, was used to predict new (CsPbIBr) structures. The cluster-expansion method generated 42 new stable (CsPb)IBr (where x = 1 to 3 and y and z = 1 to 8) structures and these were ranked as meta-stable structures based on their enthalpies of formation. Monte Carlo calculations showed that CsPbIBr composition separates into different phases at 300 K, but changes to a homogeneous phase at 700 K, suggesting that a different phase of CsPbI may exist at higher temperatures.

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.