Photovoltaic properties of halide perovskites for solar cell application with efficiency greater than 18.

The opto-electronic properties and solar cell efficiency of halide perovskites ALiInBr (A = Rb, Cs) are investigated using density functional theory (DFT) through WEIN2k and SCAPS-1D. The electronic characteristic of ALiInBr (A = Rb, Cs) compounds reveal their direct bandgap semiconductor nature and are active in visible rang. The results indicate that substituting Cs with Rb causes a slight narrowing of the bandgap.

Exploring Si-centered phthalocyanine as a single atom catalyst for NO reduction: a DFT study.

To remove the greenhouse gas NO from the environment, recently, researchers have taken great interest in single-atom catalysts (SACs). In this study, we investigated various reaction pathways and barrier energies for the NO reduction process onto Si-coordinated phthalocyanine (Si@PthC) employing density functional theory. The outcomes validate that Si decoration in PthC is energetically stable while the corresponding electronic properties show that the Si atom acts as the reactive site for catalytic activity.