Research Projects

In modern day, study of nanoalloy clusters to the real field is an active field of research. In past few decades the advancement in the area of nanomaterials has opened so many research dimensions in the field of science and technology. Due to diverse nature of applicability of nanomaterials, a number of researchers are involved in this domain. There are several materials like aluminum, copper, chromium, iron, magnesium, nickel, titanium and zinc, which mostly used as alloys in various industries. Computational studies are running parallel with experimental observations to discover the inherent properties, physical and chemical nature, mechanistic pathway and further improvement of nanomaterials. Apart from that, a correlation studies can be made between experimental observations of any physico-chemical properties of nanomaterial with their theoretical counterparts. In recent years, nanoalloy clusters has attracted a lot of attention due to its wide applications in semiconductor fabrication and renewable energy. Nanoalloy is a method to combine two or more compounds to create a new system with enhanced properties over their parent cluster. The motivation is to design some new type of materials with distinctive electronic, optical, thermal, magnetic and catalytic properties, which would be suitable for semiconductor, solar cells, petrochemical and clean-energy sectors. In the case of metallic clusters, properties can be improved by mixing two or more metals to create a new multi-metallic and alloys. Due to synergistic effects, size, composition and configuration, this new system provide diverse properties which has been proven potential applications in semiconductor fabrication and photovoltaic devices. Metallic nanoalloy clusters have attracted the curiosity of computational researchers in recent years. In this proposal, our aim is to investigate the structure, electronic and optical properties of transition metals as well as their alloys by using computational technique which will be suitable for applications in photovoltaics, optoelectronic and nonlinear optical system.