SB – PhD in computational materials science


A PhD position is available at the Laboratory of Computational Chemistry and Biochemistry of the Swiss Federal Institute of Technology in Lausanne (EPFL), Switzerland.

The successful candidate will be involved in the development of classical and first- principles based, machine-learning enhanced multiscale simulations and their application to perovskite based photovoltaic materials.

The ideal candidate have a background in either computational physics, condensed matter theory, computational materials science, computational chemistry and/or machine learning. The project is performed in close collaboration with the group of Michael Graetzel at EPFL and previous experience in interacting with experimental groups is a plus.

Prospective candidates are invited to contact:

Prof. Ursula Röthlisberger,

Laboratory of Computational Chemistry & Biochemistry Institute of Chemical Sciences and Engineering

Ecole Polytechnique Federale de Lausanne EPFL CH-1015 Lausanne, Switzerland

email: [email protected]

[1]  H. Lu, Y. Liu, P. Ahlawat, A. Mishra, W. R. Tress, F.T. Eickemeyer, Y. Yang, F. Fu, Z. Wang, C.E. Avalos, B.I. Carlsen, A. Agarwalla, X. Zhang, X. Li, Y. Zhan, S.M. Zakeeruddin, L. Emsley, U. Rothlisberger, L. Zheng, A. Hagfeldt, and M. Graetzel

Vapor-assisted deposition of highly efficient, stable black-phase FAPbI3 perovskite solar cells, Science, 370 (2020)

[2]  A. Boziki, D.J. Kubicki, A. Mishra, S. Meloni, L. Emsley, M. Graetzel, and U. Rothlisberger Atomistic origins of the limited phase stability of Cs+-rich FAxCs1-xPbI3 mixture, Chem. Mat. 32, 2605-2614 (2020)

[3]  P. Ahlawat, M.I. Dar, P. Piaggi, M Graetzel, M. Parrinello, and U. Rothlisberger  Atomistic mechanism of the nucleation of methylammonium lead iodide perovskite from solution, Chem. Mat. 32, 529-536 (2020)

[4]  T.S. Su, F. Eickemeyer, M. Hope, F. Jahanbakhshi, M. Mladenovic, . Li, Z. Zhou, M. Aditya, .H. Yum, D. Ren, A. Krishna, O. Quellette, T.C. Wei, H. Zhou, H.H. Huang, M. Mensi, K. Sivula, S.M. Zakeeruddin, J. Milic, A. Hagfeldt, U. Rothlisberger, L. Emsley, H. Zhang, and M. Graetzel, Crown ether modulation enables over 23% efficient formamidinium-based perovskite solar cells, J. Am. Chem. Soc. 142, 19980-19991 (2020)