Search

Nihonium, Nh, is one of the newly synthesized elements. It has a high atomic number of 113, putting it in the same group as thallium, Tl. The properties of this element are largely unknown, and it is of interest to assess its (hypothetical) properties in the solid state. Elements in the same group of the periodic table as Nh are known to form binary and even tertiary compounds that have important semiconductor properties. This also makes studies on Nh attractive. We performed an ab initio computational study of its electronic structure adopting the local density and generalized gradient approximations for the exchange-correlation potential. The energy band diagrams, the total energies per volume of unit cells and density of states of Nh were compared to the known experimental and theoretical properties of elemental Tl, which lies in the same column above Nh in the periodic table. Within the limits of density-functional theory, it was found that solid Nh is expected to be a metal that is most stable in a hexagonal close packing structure.

Pure and transition metal (TM)-doped ZnO nanocrystals were synthesized using a wet-chemical process. Synthesis was carried out in distilled water at 85 °C followed by calcining the as-prepared powders at 280 °C and 600 °C. Co, Mn and Fe doping at 4 and 8 mol % was achieved by adding CoCl2.6H2O, MnCl2 .4H2O and FeCl2 .4H2O respectively during the synthesis. Crystal phase characterization was carried out by X-ray powder diffraction (XRD) which confirmed the formation of ZnO in the wurtzite polymorph. The band gap energy of the nanocrystals was measured by both photoluminescence spectroscopy (using the Near Band Edge Emission) and UV-Vis absorption spectroscopy, using a modified version of the Tauc law. Widening of the band gap energy from 3.23 eV to 3.33 eV with increased doping concentration was observed for all the dopants. Ab-initio simulations of doped and undoped ZnO crystals using density functional theory as implemented in the Quantum Espresso package confirmed the increase in the band gap energies with doping concentration.