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

JOURNAL OF INDIAN RESEARCH
VOLUME : 3, ISSUE : 4, October-December, 2015 (ISSN No. : 2321-4155)
 
ELECTRONIC STRUCTURE OF Cu2MoS4: A HYBRID FUNCTIONAL APPROACH
Narendra Kumar & Piyush Dua
 
ABSTRACT
A sustainable “Green Development” requires hydrogen as energy rather than fossil fuels, geothermal and other energy resources. Innovative eco-friendly techniques are required for hydrogen production. Photo-electrochemical water splitting has emerged as an innovative, challenging and eco-friendly process to produce renewable molecular hydrogen and oxygen. Copper and Sulphur based compounds have been predicted to be chemically active for photo-electrochemical water splitting. Cu2MoS4 is one of the semiconductors with a band gap of 1.7 eV which is more than sufficient to absorb visible spectrum of sunlight for hydrogen production. It includes two species which are members of the d-electron systems i.e. Cu (Ar3d104s1) and Mo (Kr4d55s1). Therefore, it is essential to use such approach which can handle d-electrons contribution in an appropriate manner. Keeping this in view, in the present work, a recently developed alternative which involves less in the way of arbitrary parameters has been used. In the method postulated in this paper, a component of exact exchange (α) is introduced for the relevant Kohn–Sham orbitals. One could tune the value of α for a particular system, and the most appropriate value of α can be determined, which gives the best results. After a detailed study, a value of α = 0.4 here with the PBE functional has been selected for Cu2MoS4. We have studied the ground state electronic structure properties and absorption spectra in UV-visible region, which is in good agreement with the experimental results.
 
KEYWORD
Carbon emission, Density functional theory, Hybrid functional, Photoelectrochemical water splitting.
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