Research Lab
Experimental setup in lab
Experimental Facilities
ATR/FTIR Spectrometer
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Infrared spectroscopy (IR) is a technique used to obtain an infrared spectrum of absorption or emission from a solid, liquid or gas.
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Based on the functional groups present in the molecules, the vibrational spectrum through IR radiation.
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In our lab, we equipped FTIR PerkinElmer Spectrum-Two spectrometer (USA) equipped with a diamond attenuated total reflection (ATR) accessory.
UV-Vis Spectrometer
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Ultraviolet-visible (UV-Vis) spectrophotometry is a technique used to measure light absorbance across the ultraviolet and visible ranges (200-800 nm) of the electromagnetic spectrum. A UV-Vis spectrophotometer measures the intensity of light transmitted through a sample compared to a reference measurement of the incident light source.
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In our lab, we have UV-Vis spectrometer of Agilent Technology (Cary 60), with the Single Cell Peltier Accessory for variation in temperature of the sample.
Materials Modelling
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We extensively performed the density functional theory (DFT) calculations for prediction and design exciting materials for various applications like solar energy conversion
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Moreover, the spectroscopic results obtained from the experiments are also analyzed and described by DFT calculation
Computational Tools
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Gaussian suits of program provides the calculations for electronic structure basically focuses on the modelling of the molecules. It is a licensed version software available for wide range of computer systems.
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Starting from the fundamental laws of quantum mechanics, Gaussian 16 predicts the energies, molecular structures, vibrational frequencies, excited state electronic properties and molecular properties of compounds and reactions in a wide variety of chemical environments.
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Quantum espresso is the open-source tool to obtained the ground state properties of mostly crystalline materials at the nano scale using the DFT, plane wave and pseudo-potentials.
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Using Quantum espresso, we calculate the electronic properties (band structure, density of states, charge density), vibrational properties (phonon dispersion, Raman tensors, electron-phonon interaction) and molecular dynamics simulations (CPMD and BOMD).