Sudeep Maheshwari

I am from India and I am working in the group of Dr. Ferdinand C. Grozema and Dr. Tom J. Savenije from April, 2015. My research concerns the theoretical study of hybrid perovskite materials. The various projects that I have been working on since then are

1. Impact of dipole orientations on electronic structure of hybrid perovskites. In this project we have worked on understanding the effect of the orientation of the dipole of the organic cation within the hybrid perovskites over the electronic structure of this material. The project involved running DFT calculations and analyzing results for the various input geometries. This study was performed with several organic cations and a consensus over the properties of this material was formed.
2. Computational design of novel 2D perovskites with increased functionality cations. In this project we have worked on the designing of novel 2d perovskites with increased functionality. The spacing between the 2d sheets of hybrid perovskites can accommodate bigger organic cations and taking advantage of this we performed DFT calculations with electron donating and withdrawing organic cations between these layers. The effect of this on the electronic structure was highly pronounced. Along with my student Dominykas, I have also studied the already synthesized 2d perovskites with functional organic cations. This was also done to explore the properties of many different organic cations over the electronic structure of the material.
3. Polaron formation in 2d perovskites. In this project, I have been working on the exploration of polaron formation in 2d perovskites. In collaboration with Dr. Meyer in Leiden we have performed molecular dynamics simulations over 3d perovskites and 2d perovskites. Currently we are optimizing the force fields for the 2d structure. The future goal is to perform path-integral molecular dynamics for these structures and analyze if polaron formation takes place in these materials and what are the reasons that it can be modified.
4. Electronic structure of mixed metal hybrid perovskites. In collaboration with Dr. Bertesaghi we have tried to understand how the presence of another metal affects the electronic structure of methylammonium leadiodide. This project involved calculations with hubbard corrected DFT. 
5. DFT calculations on thulium doped semiconductors. In collaboration with PHYSEE company, we have started looking into lanthanide doped materials as light absorbers. This project involves performing DFT calculations and TD-DFT calculations. A masters thesis position is available for this project.