Area of Research:
Electronic Structure of Organic-inorganic Hybrid Nanomaterials:
We perform electronic structure analysis of hybrid systems based on various organic and inorganic nanomaterials so as to test their potential application in photo-voltaic devices, memory storage, biological imaging, etc. On the basis of bandstructure and DOS analysis, Mulliken charge distribution, and relative position of frontier energy levels we try to give a qualitative understanding on the dynamics of charge transfer process in the composite materials.
Electronic Structure and transport properties of graphene and graphene-like materials:
Based on DFT and NEGF methodologies we calculate the electronic structure and transport properties of different nanomaterials and nanojunctions. We try to predict the effect of doping on these materials. Apart from graphene, we also study on various 2D materials like MoS2 2D-Metal Organic Framework, etc.
Spectroscopy and Dynamics of Small Molecules:
From the very beginning we are involved in predicting spectroscopic properties and quantum dynamics of electron transfer in small molecules on the basis of Fourier Grid Hamiltonian and Time Dependent Discrete Variable Representation.
Structure and Dynamics of Small Molecules Over Metal Surface:
We emply sophisticated ab inition methods for simulating adsorption characteristics and dynamics of small molecules on metal surfaces and metal clusters. These studies provides important informations regarding catalystic behavior of these surfaces/clusters.
Development of Parameters for SCC-DFTB:
One of the major target of our research group is to develop parameters for Selfconsistent-Charge-Density-Functional Tight-binding Theory in view of their wide range applications. We also test their applicability and successfully apply them for larger systems which are difficult to be calculated by simple DFT methods.
