Perovskite solar cells (PSCs) are emerging efficient photovoltaic devices, with record-high
power conversion efficiencies (PCE) of more than 25.5%. However, PSCs exhibit some …

The strongly constrained and appropriately normed (SCAN) functional of density functional
theory (DFT) conforms to all possible exact constraints required of a meta-GGA functional …

A reliable first-principles account of experimentally observed physical properties of
perovskite oxides is crucial for realizing their employment in electronic and optical devices …

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 …

Cation-anion co-doping has proven to be an effective method of improving the photocatalytic
performances of CaTiO3 perovskites. In this regard,(La/Ce-N/S) co-doped CaTiO3 models …

We present a throughout multivariate technique in order to predict the formability of
perovskites and inverse perovskites compounds, on the basis of the unified atomic-ionic …

Band gap tuning of titanium based perovskite oxides through chalcogen doping is an
attractive avenue for realizing visible light driven photocatalysis for hydrogen production …

We report the structure, stability, electronic, optical, and photocatalytic properties of sodium
and potassium tantalates (NaTaO 3 and KTaO 3) by employing meta-GGA level DFT …

Using first-principles calculations, we have investigated the electronic, optical, magnetic and
thermoelectric properties of the pristine and doped SrZrO 3 (SZO) with Mn, Co, and Fe atoms …

In cation–anion co-doping, rare earth elements excel at regulating the electronic structure of
perovskites, leading to their improved photocatalytic performance. In this regard, the impact …