Tanmoy Chakraborty

Abstract:

A search of alternative energy resources is one of the most popular topics of modern scientific research. Recently, transition metal chalcogenide clusters have gained considerable importance due to their potential applications in the field of energy conversion, storage, and optoelectronics etc. Among them, the compounds formed between Cu and S are extensively used in technological and strategic industries, including thermoelectric cooling materials, solar cells, clean-energy sectors, nonlinear optical materials, lithium ion batteries, gas sensors, nanoscale switches, photocatalysts, supercapacitors, petrochemicals, pharmaceuticals etc. Nano clusters of Copper sulfides (CuS) have paramount importance due to its significant adsorption property and non-toxic behavior. In this analysis, nanoalloy clusters of (CuS)n; (n=1-8) have been theoretically analyzed in terms of Conceptual Density Functional Theory (CDFT) based descriptors, aiming to explore its electronic and other properties. 3d modeling and structural optimization of all the compounds have been performed invoking Gaussian 03 within Density Functional Theory framework. Global DFT based descriptors have been computed for ground state configurations and low-lying isomers of (CuS)n clusters. Computed HOMO-LUMO gaps, lying in the range of 1.25 – 3.53 eV, indicate that (CuS)n clusters may be utilized as renewable energy sources specially in photocatalysis and solar cell applications. A statistical correlation has been established between electronic and photo-catalytic properties of copper-sulfide clusters with their computational counterparts. The close agreement between experimental and computed data establishes efficacy of our analytical approach.