A DFT study of optical, elastic, mechanical, and overall water-splitting photocatalytic properties of pristine and Cd substituted BaZrO3: A lead free environment friendly …
First principle calculations are taken into account to investigate different properties like
overall water splitting, elastic, mechanical, optical, electronic, and structural, of pure along …
overall water splitting, elastic, mechanical, optical, electronic, and structural, of pure along …
A DFT investigation of Li substitution in CsCaY3 (YF, Cl, Br) having admirable optoelectronic characteristics as a viable candidate for photocatalytic water splitting
MA Jawad, SSA Gillani - International Journal of Hydrogen Energy, 2024 - Elsevier
In this study we investigated pristine and Li substituted Cs 1-x Li x CaY 3 (Ydouble bondF,
Cl, Br) lead free halide perovskite with different concentrations x= 0, 0.11, 0.33, 0.55, 0.77 …
Cl, Br) lead free halide perovskite with different concentrations x= 0, 0.11, 0.33, 0.55, 0.77 …
Tailoring the structural and electro-optical properties of avisible-light emitting BaZrO 3 photocatalyst: integrating DFT and comprehensive experimental analysis
In the present work, the synthesis of BaZrO3 nano-ceramics is explored through flash
combustion utilizing glycine as a fuel. The resulting nanoparticles exhibit a cubic Pmm …
combustion utilizing glycine as a fuel. The resulting nanoparticles exhibit a cubic Pmm …
Diffusion and aggregation of oxygen vacancies in amorphous silica
Using density functional theory (DFT) calculations, we investigated oxygen vacancy diffusion
and aggregation in relation to dielectric breakdown in amorphous silicon dioxide (a-SiO 2) …
and aggregation in relation to dielectric breakdown in amorphous silicon dioxide (a-SiO 2) …
The under-pressure behaviour of mechanical, electronic and optical properties of calcium titanate and its ground state thermoelectric response
In this study, the elastic, electronic, optical and thermoelectric properties of CaTiO3
perovskite oxide have been investigated using first-principles calculations. The generalised …
perovskite oxide have been investigated using first-principles calculations. The generalised …
The new eco-friendly lead-free zirconate perovskites doped with chalcogens for solar cells: Ab initio calculations
Abstract The effects of Sulfur, Selenium or Tellurium-doped AZrO 3 (A= Ca, Ba and Sr) on
electronic and optical properties have been investigated using ab initio calculations. We can …
electronic and optical properties have been investigated using ab initio calculations. We can …
Stabilizing the dopability of chalcogens in BaZrO3 through TiZr co-do** and its impact on the opto-electronic and photocatalytic properties: A meta-GGA level DFT …
Band structure engineering of large band gap perovskite oxides allows enhancing their
optical absorption capabilities in the visible region of the electromagnetic spectrum which …
optical absorption capabilities in the visible region of the electromagnetic spectrum which …
A DFT study of electronic structure and optical properties of the pure, doped and co-doped CaZrO3 perovskite for photovoltaic applications
The present study investigates the effects, of V and/or N-doped CaZrO3 on the electronic
and optical properties using spin-polarized density functional theory calculations. It was …
and optical properties using spin-polarized density functional theory calculations. It was …
Determining the Atomic Arrangement near the Oxygen Vacancy in Yttrium-Doped Barium Zirconate by Photoluminescence Spectroscopy
H Takehara, M Nagai, M Ashida… - The Journal of …, 2023 - ACS Publications
Yttrium-doped barium zirconate is a solid electrolyte with several properties that are
advantageous for fuel cells. We measure photoluminescence and photoluminescence …
advantageous for fuel cells. We measure photoluminescence and photoluminescence …
First-principles investigations of electronic and optical properties of (V, P) co-doped BaHfO3 for photovoltaic and photocatalytic applications
In this work, we used spin-polarized density functional theory to investigate the change of
electronic and optical properties of wide band gap barium hafnate after incorporating …
electronic and optical properties of wide band gap barium hafnate after incorporating …