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Dr. Jaita Banerjee

Density Functional Theory (DFT) is a powerful tool to study electronic structure properties of a wide range of materials. An intelligent choice of the exchange-correlation functional depending on the system of interest renders much accurate results and explains experimental observations which are otherwise difficult to explore (e.g., site specific adsorption of molecules on substrates). One of the principal advantages of first principles DFT is that apart from the atomic numbers and atomic masses of elements (which are used as input) no empirical information is required.Using this aforementioned techniques currently we are working on the projects mentioned below.

Ongoing Projects

  • Geometric and Electronic Structure of Metal-Organic Interfaces. These interfaces are present in the multilayered architecture of organic based electronic and optoelectronic devices. The alignment of the energy levels at the respective interfaces influences the charge transport characteristics, hence the performance efficiency of the devices. A thorough understanding of the interface energetics therefore is an essential prerequisite to design devices with better performance efficiencies. Using Density Functional Theory we study the geometric and electronic structure of the interfaces formed when organic molecules (one has a wide variety to choose from) are deposited on metal substrates (as shown in the figure below.)
  • Studying in detail the mechanistic aspects of the methanation of carbon dioxide over substituted Cerium Oxide. Methanation of carbon dioxide (CO2 + 4H2 → CH4 + 2H2O) can help not only in using CO2 but also as a probe to study themechanism of the interaction of CO2 with catalysts such as substituted ceria. A detailed study of the reaction mechanisms can be helpful in understanding catalysis of CO2 and will have enormous impact on the environment.

Dissertation Students


Institute Of Advanced Research
Koba Institutional Area, Gandhinagar, Gujarat - India, 382 007

Phone 079-30514100

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