@article{ISI:000415140400046,
 abstract = {We have investigated the electronic structure and optical properties of
zinc molybdenum oxide (Zn2Mo3O8) by using both first-principle
calculations and experiments. Optical properties of this material is
very similar to other ternary oxides of tetravalent molybdenum
(A(2)Mo(3)O(8): 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 Zn2Mo3O8 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 Zn2Mo3O8. We show the material has
a large excitonic binding energy of 0.78 eV.},
 author = {Biswas, Tathagata and Ravindra, Pramod and Athresh, Eashwer and Ranjan,
Rajeev and Avasthi, Sushobhan and Jain, Manish},
 doi = {10.1021/acs.jpcc.7b07473},
 issn = {1932-7447},
 journal = {JOURNAL OF PHYSICAL CHEMISTRY C},
 month = {NOV 9},
 number = {44},
 orcid-numbers = {, Rajeev/0000-0002-3027-6396
Jain, Manish/0000-0001-9329-6434
Avasthi, Sushobhan/0000-0001-6201-7711},
 pages = {24766-24773},
 researcherid-numbers = {, Rajeev/AAH-7419-2019
Jain, Manish/A-8303-2010
},
 times-cited = {4},
 title = {Optical Properties of Zn2Mo3O8: Combination of Theoretical and
Experimental Study},
 unique-id = {ISI:000415140400046},
 volume = {121},
 year = {2017}
}