Prabhat Ranjan1, Ajay Kumar2 and Tanmoy Chakraborty3*

1Department of Electronics & Communication,

2 Department of Mechatronics,

3*Department of Chemistry,

Manipal University Jaipur, Dehmikalan, Jaipur, INDIA


In modern day, nanotechnology and its application to the real field is an active field of research. In past few decades the advancement of the nanotechnology has opened so many research dimensions in the field of science and technology. The applications of nanomaterial in different forms are indispensable for advancement of the human civilization. The uses of nano-composite materials cover the major field of catalysis, semiconductor, microelectronics, biomedicine, aerospace application, defense, petrochemical, pharmaceutical, clean-energy sectors, photonics, and traditional glass and ceramic industries etc. Due to this diverse nature of applicability of nanomaterials, a number of researchers are actively involved in this domain. Now a days, theoretical and computational study of nano-materials has gained immense importance. Computational study of nano-materials invoking Density Functional based descriptors is very much popular in the concerned research domain. In this venture, we have studied a number of compound semiconductors using Density Functional Theory (DFT) methodology. As the band gap separation is an important index for correlating of any physico-chemical properties, we have computed the band gap of several semiconductors in terms of conceptual DFT based descriptors and tried to correlate with other available data. The nice correlation of our computed parameters with existing reported data supports the validity of our model.

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