ISSN: (Online) 2321 -4155
ISSN: (Print) 2320 -7000

VOLUME : 4, ISSUE : 1-4, January-December, 2016 (ISSN No. : 2321-4155)
Absorption Spectra of  Cu2WS4: A Hybrid Functional Approach
Narendra Kumar*, Piyush Dua**
It has been predicted that Tungsten (W) and Molybdenum (Mo) based materials increase the chemical activity for photo-electrochemical water splitting. Cu2WS4is one of the semiconductors with a band gap of 2.0eV which is more than sufficient to absorb visible spectrum of sun light for hydrogen production. In Cu2WS4, it has been shown that W contributes mainly in absorption and S & Cu contribute in emission spectra based on a recently developed approach which involves only one arbitrary parameter. In our method, a tunable component of exact exchange has been introduced for the relevant Kohn–Sham orbitals for optimum results for lattice parameter and band-gap determination.
Absorption spectra, d-electron systems photo-catalysts, photo-electrode.