Modeling Dye-sensitized and Perovskite Solar Cells from First Principles
Event details
| Date | 19.05.2016 |
| Hour | 16:00 › 17:00 |
| Speaker |
Filippo De Angelis, Computational Laboratory for Hybrid/Organic Photovoltaics (CLHYO), CNR-ISTM, Perugia, Italy. Bio: Filippo De Angelis is the founder and leader of the Computational Laboratory for Hybrid/Organic Photovoltaics, www.clhyo.org and deputy director at CNR Institute of Molecular Science and Technologies (CNR ‐ ISTM) in Perugia, Italy. He is an expert in the development and application of first principles computational methods to the simulation of inorganic and hybrid materials and related interfaces. His main results are in the field of solar energy materials, with focus on dye - sensitized and p erovskite solar cells. He holds four patents and has published more than 2 4 0 papers, with an h - index of 5 9 , and 5 book chapters. He is Associate Editor of ACS Energy Letters, member of the Editorial Advisory Board of Journal of Physical Chemistry, and CNR delegate at CECAM. He is the 2007 recipient of the Nasini Gold Medal of the Italian Chemical Society. |
| Location |
EPFL Valais Wallis/Zeuzier conference room
|
| Category | Conferences - Seminars |
Over the last two decades, researchers have invested enormous research effort into hybrid/organic photovoltaics, leading to the recent launch of the first commercial products that use this technology. To effectively compete with conventional photovoltaics, emerging technologies such as dye-sensitized solar cells (DSCs), need to achieve higher efficiency and stability, while maintaining low production costs. Organohalide lead-perovskites have revolutionized the hybrid/organic photovoltaics landscape. Despite the fast efficiency increase, some of the materials properties related to their extraordinary photovoltaic performance remain largely not understood. Further advances in the perovskite solar cells (PSCs) field may be boosted by computational design and screening of new materials, with researchers examining material characteristics that can improve device performance and/or stability. Suitable modeling strategies may allow researchers to observe the otherwise inaccessible but crucial hetero-interfaces that control the operation of both DSCs and PSCs, allowing researchers the opportunity to develop new and more efficient materials and optimize processes.
We illustrate the performance of an integrated simulation toolbox, rooted into Density Functional Theory, Car-Parrinello molecular dynamics and many body GW methods including spin-orbit coupling, that can provide atomistic electronic structure information on the materials properties and on the crucial dye or perovskite absorbers/metal-oxide/hole transporter material heterointerfaces. We critically assess the accuracy of various computational approaches against the related experimental data and analyze the representative interfaces that control the device operational mechanism. In particular, we describe the structural and electronic features of the dyes and perovskites interfaces with various metal oxide substrates, i.e. TiO2, Al2O3 and ZnO. Emphasis is posed on electronic interfacial and dynamics properties. The role of defects and their migration at the MAPbI3 / TiO2 interface are finally discussed.
We illustrate the performance of an integrated simulation toolbox, rooted into Density Functional Theory, Car-Parrinello molecular dynamics and many body GW methods including spin-orbit coupling, that can provide atomistic electronic structure information on the materials properties and on the crucial dye or perovskite absorbers/metal-oxide/hole transporter material heterointerfaces. We critically assess the accuracy of various computational approaches against the related experimental data and analyze the representative interfaces that control the device operational mechanism. In particular, we describe the structural and electronic features of the dyes and perovskites interfaces with various metal oxide substrates, i.e. TiO2, Al2O3 and ZnO. Emphasis is posed on electronic interfacial and dynamics properties. The role of defects and their migration at the MAPbI3 / TiO2 interface are finally discussed.
Practical information
- General public
- Free
Organizer
- Prof. Md. K. Nazeeruddin
Contact
- Constance Visser Witman