Band Gap Engineering and Trap Depths of Intrinsic Point Defects in RAlO (R = Y, La, Gd, Yb, Lu) Perovskites.

The possibility of band gap engineering (BGE) in RAlO (R = Y, La, Gd, Yb, Lu) perovskites in the context of trap depths of intrinsic point defects was investigated comprehensively using experimental and theoretical approaches. The optical band gap of the materials, , was determined via both the absorption measurements in the VUV spectral range and the spectra of recombination luminescence excitation by synchrotron radiation. The experimentally observed effect of reduction from ∼8.

Partial Substitution of Potassium with Sodium in the KTi(PO) Langbeinite-Type Framework: Synthesis and Crystalline Structure of KNaTi(PO).

The interaction of TiN with NaO-KO-PO melts was investigated at (Na+K)/P molar ratios of 0.9, 1.0, and 1.

New complex phosphates CsMBi(PO) (M - Ca, Sr and Pb): synthesis, characterization, crystal and electronic structure.

Herein, the peculiarities of complex phosphate formation in self-fluxes of Cs-M-Bi-P-O (M = Ca, Sr, Ba and Pb) systems with Cs/P = 0.7-1.3 at fixed ratios of Bi/P = 0.

Ab Initio Computational Study of Chromate Molecular Anion Adsorption on the Surfaces of Pristine and B- or N-Doped Carbon Nanotubes and Graphene.

Density functional theory (DFT) computations of the electronic structures of undoped, B- and N-doped CNT(3,3), CNT(5,5) carbon nanotubes, and graphene with adsorbed chromate anions CrO were performed within molecular cluster approach. Relaxed geometries, binding energies, charge differences of the adsorbed CrO anions, and electronic wave function contour plots were calculated using B3LYP hybrid exchange-correlation functional. Oscillator strengths of electronic transitions of CrO anions adsorbed on the surfaces of studied carbon nanostructures were calculated by the TD-DFT method.