1 research outputs found
Optical Properties of Zn<sub>2</sub>Mo<sub>3</sub>O<sub>8</sub>: Combination of Theoretical and Experimental Study
We
have investigated the electronic structure and optical properties
of zinc molybdenum oxide (Zn<sub>2</sub>Mo<sub>3</sub>O<sub>8</sub>) by using both first-principle calculations and experiments. Optical
properties of this material is very similar to other ternary oxides
of tetravalent molybdenum (A<sub>2</sub>Mo<sub>3</sub>O<sub>8</sub>: A = Mg, Fe, Cd); therefore, this study provides meaningful insight
into optical properties and possible phtotovoltaic applicability of
these class of metal oxide cluster compounds. We use state-of-the-art
methods, based on density functional theory and the GW approximation
to the self-energy, to obtain the quasiparticle band structure and
absorption spectra of the material. Our calculations shows that Zn<sub>2</sub>Mo<sub>3</sub>O<sub>8</sub> is a near indirect gap semiconductor
with an indirect gap of 3.14 eV. The direct gap of the material is
3.16 eV. We also calculate the optical absorption in the material.
Calculated results compare well with UV–visible spectroscopy
and spectroscopic ellipsometry measurements done on polycrystalline
thin films of Zn<sub>2</sub>Mo<sub>3</sub>O<sub>8</sub>. We show the
material has a large excitonic binding energy of 0.78 eV