报告题目：Materials Theory of Halide Perovskites: Insights from Atomistic and Molecular Modeling
报告人：Shuxia Tao, Eindhoven University of Technology, the Netherlands
报告时间：2024年1月11日11:00
报告地点：物理科技楼409
报告邀请人：许彬
报告摘要：Metal halide perovskites, known for their unique chemical and physical properties, have attracted considerable attention over the past decade for their potential in optoelectronic applications such as solar cells, LEDs, and photodetectors. Our research approach leverages a sophisticated blend of computational methods, including electronic structure calculations (DFT and tight binding)1-4 and reactive molecular dynamics simulations with reactive force field5 and machine learning potentials6-7. This comprehensive, multiscale approach enables us to thoroughly investigate the electronic and dynamical properties of halide perovskites, leading to significant insights and advancements. One of our research focuses is on the analysis of defects in halide perovskites. Understanding and mitigating these defects3-4 is crucial for enhancing the efficiency and longevity of optoelectronic devices. Our approach includes the detailed determination of electronic energy levels and thorough examination of the dynamic properties of these materials. By identifying defects responsible for recombination losses and chemical degradation, we develop targeted strategies for their mitigation. These strategies involve engineering perovskite compositions and interfaces, using passivation agents, and optimizing the quality of perovskite films through precise control of synthetic chemistry and processing parameters. Another key area of our research is exploring chirality in perovskites. Introducing chiral organic ligands into perovskite structures alters their mirror symmetry, leading to unique properties like chiral-induced spin selectivity (CISS) and chiroptical activity, both exhibiting temperature-dependent behaviors. We use first-principles methods and models for calculating circular dichroism4 and analyzing electron/spin transport. We study the impact of the dynamic microstructure of chiral perovskites under various temperature conditions7, aiming to identify structural features that influence the optoelectronic responses. These insights provide valuable information for the design of new chiral perovskites with potential applications in novel optoelectronics, such as spin LEDs and chiral photodetectors.
References:
1. 1. S. Tao, I. Schmidt, G. Brocks, J. Jiang, I. Tranca, K. Meerholz, S. Olthof, Nat. Commun.10, 2560 (2019).
2. H. Xue, G. Brocks, S. Tao, Phys. Rev. Mat. 6, 055402 (2022).
3. Z. Chen, H. Xue, G. Brocks, P. Bobbert, S. Tao, ACS Energy Lett. 8, 943-949 (2023).
4. 4. S. Apergi, G. Brocks, S. Tao, J. Phys. Chem. Lett., 14, 51, 11565 (2023).
5. 5. M. Pols, J.M. Vicent-Luna, I.A.W. Filot, A.C.T. van Duin, S. Tao, J. Phys. Chem. Lett., 10.1021 (2021).
6. M. Pols, V. Brouwers, S. Calero, S. Tao, Chem. Common., 59, 4660 (2023).
7. 7. M. Pols, S. Calero, S. Tao, Machine learning potential for probing lattice dynamics of chiral perovskites, in preparation, 2024
报告人简介：Shuxia Tao leads Computational Materials Physics group at Eindhoven University of Technology (TU/e), the Netherlands. Her research investigates the interactions between electrons and ions, elucidating their role in the formation, functionality, and degradation of materials. Her focus is on multiscale modeling of light-matter interactions in novel semiconductors and the growth chemistry of multifunctional nanomaterials. These contributions are pivotal to material solutions for the energy transition and the revolution in information technology. Her interests focus on materials such as halide perovskites and complex oxides and nitrides. The intricate interplay between their optoelectronic and ionic properties facilitates a range of significant applications including photovoltaics, light-emitting diodes, photodetectors, photocatalysis, and various quantum applications. Before her current role, Tao worked on computational materials design for various applications, including catalysis during her master thesis at Nankai University in China (2006-2007), batteries in her PhD thesis at the Department of Chemistry and Chemical Engineering at TU/e (2007-2011), and photodetectors in a postdoctoral project at NIKHEF in Amsterdam (2013-2016).
Tao has published about 100 peer-reviewed publications and delivered over 40 invited seminars and lectures at international conferences and academic institutes. Her recent research on halide perovskites has been recognized by three prestigious personal grants: CSER (Computational Science for Energy Research) tenure track fellowship (2016), NWO Start-Up (2019), NWO VIDI (2022). She is a member of several (inter)national networks: KNCV-CTC, SolarLab (NL) and SOLAR-ERA.NET (EU). Within these networks, she nurtures multiple active collaborations with both computational and experimental researchers. She is a member of the National Nano, Quantum and Materials advisory committee and Round Table Physics. Tao acts as grant reviewer for inter(national) science center’s/foundations regularly and takes roles in organizing committees or advisory boards of several key (inter)national conferences in the field of theoretical/computational materials chemistry/physics and perovskite optoelectronics, by SPIE, MRS, Dutch annual physics and chemistry conferences. Tao is an editorial board member of Scientific Reports and has guest edited focus collections “Perovskite photovoltaics: stability and scalability” at Scientific Reports and “Chemistry and physics of perovskite crystallization and growth” at J Phys Energy.
