| Savitribai Phule Pune University |
| Title | First principles density functional studies of some photovoltaic systems |
| Speaker |
Lavanya Ramaniah,
Retired Scientist, BARC, Mumbai, India
Lavanya Ramaniah is a retired scientist from the High Pressure and Synchrotron Radiation Physics Division of Bhabha Atomic Research Centre, Mumbai. Her research interests include applications of density functional theory towards study of nanomaterials, energy materials (photovoltaics and hydrogen storage), amorphous materials, hydrogen bonded materials, nano-bio systems, systems under high pressure through Car-Parrinello molecular dynamics. She is an alumni of IIT Mumbai and the prestigious post-graduate training school of BARC. She was the Head of Computational Condensed Matter Physics Section of High Pressure and Synchrotron Radiation Physics Division of BARC and a faculty at the Homi Bhabha National Institute as well as University of Mumbai. She is the recipient of the N. S. Satya Murthy Memorial Award for young scientists for 1993-94. |
| Date & Time | Thursday, 03 August 2023 | 15:30-16:30 |
| Venue | In-person: Kelkar Lab, SCMS-SPPU |
| Abstract | The realistic understanding and description of physical and chemical systems, and consequent prediction of their behaviour under a wide variety of conditions, is the dream of scientists. This dream has come closer to realization in recent years, thanks at least in part to first-principles quantum-mechanical simulations, which enable the scientist to obtain an accurate picture of what happens, structurally and dynamically, even at the atomic level. The earliest first-principles calculations several decades ago were restricted to studies on relatively simple systems such as elemental semiconductors. Since then, advances in theory, algorithms and computing power have made possible the study of increasingly complex systems of physical, chemical, and even biological importance, on a scale unthinkable until just a few years ago. Thus, first principles simulations complement and supplement experiments across fields, playing both verifying and predictive roles. In this talk, we shall discuss developments in density functional theory (DFT) widely used in these calculations. We shall then discuss our work on systems of interest to photovoltaic (PV) applications, such as dye-sensitized quantum dots (QDs), perovskite QDs, core/shell QDs and donor-acceptor polymers systems. The determination of their structural, electronic, optical and charge transfer properties taken in tandem go some way towards the goal of obtaining more efficient PV systems. |
| Organizer/Host | Vaishali Shah, SCMS-SPPU |
| Slides/Poster |
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