Atomistic multiscale modelling of energy materials: focus on halide perovskites

EIRES Lunch lecture

Friday October 7, 2022 from 12:00 PM to 1:00 PM
Online | MS Teams

Welcome & join us !

You are warmly invited to join our next online EIRES Lunch lecture which is scheduled as follows:

Friday 07 October 2022

12h00 - 13h00 CET 

Atomistic multiscale modelling of energy materials: focus on halide perovskites

Shuxia Tao | Computational Materials Physics at MSM group, Department of Applied Physics, TU/e

Full program
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Perovskites is a class of materials with notable crystal structure of ABX3, exceptionally wide tunability in chemical compositions and dimensionality in crystal-structures. Due to their exceptional optoelectronic properties, they are widely used for converting and storing (solar) energy, e.g. oxide perovskites as photocatalysts, halide perovskites as absorbers in solar cells, nitride perovskites as mechanical energy harvesters. In these applications, the understanding of optoelectronic properties, chemical stability and their changes upon external stimuli (light excitation, mechanical, thermal and chemical stress) are paramount. 
In this talk, Shuxia Tao will show how she and her group investigate these properties using atomistic multiscale modelling by combing electronic structure calculations with reactive molecular dynamics simulations. Her focus is on halide perovskites and the impact of defects on the efficiency and the stability of perovskite solar cells. They identify harmful defects which lead to either recombination losses and/or chemical degradations and show several strategies to mitigate and passivate these defects. These include engineering the composition of perovskite absorbers, optimizing interfaces with contact materials, and finetuning growth conditions. The atomistic insights provide a basis for further improving the efficiency and stability of perovskite materials and devices. The multiscale computational framework can be enhanced with the emerging data-driven approach and straightforwardly applied to other materials and applications.    

About the speaker
Shuxia Tao is Assistant Professor of Computational Materials Physics at MSM group, department of Applied Physics, TU/e. Her research focuses on the development and application of atomistic and multiscale computational methods for simulating materials for energy conversion and storage. Currently, the main focus of her group is novel semiconductors for harvesting solar energy, for which she received supports from CSER tenure track (2016), START-UP (2019), NWO VIDI (2022). Prior to her current focus, she worked on materials design for catalysis (master thesis, 2006-2007, Nankai University, China), hydrogen storage for fuel cells (PhD thesis, 2007-2011, TU/e) and photodetectors (Postdoc, 2013-2016, NIKHEF).

Organized by
EIRES | Focus Area - Chemistry for Sustainable Energy Systems

Led by Principal Scientists
Marta Costa Figueiro - Adriana Creatore

Online | MS teams

Speaker & Organizers


EIRES Lunch lectures are open for anyone interested in the latest developments in energy storage and conversion. Different keynote speakers from academia and industry will present their views, solutions and outlooks on the topic. The lectures leave plenty of room for discussion. We value your input. Looking forward meeting you!

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