Conformal zinc sulfide coating of vertically aligned ZnO nanorods by two-step hydrothermal synthesis on wide bandgap seed layers for lead-free perovskite solar cells.

Vertically aligned ZnO nanorods (NRs) were grown hydrothermally on the wide bandgap (∼3.86 - 4.04 eV) seed layers (SLs) of grain size ∼162 ± 35 nm, prepared using ball-milled derived ZnO powder.

Interaction between transition metals and phenylalanine: a combined experimental and computational study.

Some transition metal complexes of phenylalanine of general formula [M(C9H10NO2)2]; where M=Mn(II), Co(II), Ni(II), Cu(II) and Zn(II) are prepared in aqueous medium and characterized by spectroscopic, thermo-gravimetric (TG) and magnetic susceptibility analysis. Density functional theory (DFT) has been employed calculating the equilibrium geometries and vibrational frequencies of those complexes at B3LYP level of theory using 6-31G(d) and SDD basis sets. In addition, frontier molecular orbital and time-dependent density functional theory (TD-DFT) calculations are performed with CAM-B3LYP/6-31+G(d,p) and B3LYP/SDD level of theories.