About

Xiaosong Li earned a B.S. in Chemistry from the University of Science and Technology of China in 1999 and a Ph.D. in Theoretical Chemistry from Wayne State University in 2003. Following post-doctoral training at Yale University, he joined the University of Washington as an Assistant Professor in the fall of 2005. He was promoted to Associate Professor in 2011 and to Full Professor in 2015. Currently, he holds the positions of Harry and Catherine Jaynne Boand Endowed Professor and Associate Chair of Chemistry at the University of Washington, is a Lab Fellow at the Pacific Northwest National Laboratory, and serves as an Adjunct Professor of Materials Science and Engineering. His research focuses on developing and applying time-dependent relativistic and non-relativistic electronic structure theories to study excited state chemical processes that underpin energy conversion, photocatalysis, and ultrafast spectroscopies. He has received numerous awards, including the Sloan Research Fellowship, NSF CAREER Award, and the University of Washington Distinguished Teaching Award. In 2024, he was elected as a Fellow of the American Association for the Advancement of Science (AAAS).

Research topics

• Chemistry
• Nanotechnology
• Materials science
• Organic chemistry
• Crystallography
• Optoelectronics
• Physics
• Computational chemistry
• Photochemistry
• Quantum mechanics
• Inorganic chemistry
• Optics
• Statistical physics
• Chemical engineering

Selected publications

• A General Strategy to Enhance Donor‐Acceptor Molecules Using Solvent‐Excluding Substituents

  Angewandte Chemie International Edition · 2020 · 58 citations

  • Photochemistry
  • Chemistry
  • Organic chemistry

  While organic donor-acceptor (D-A) molecules are widely employed in multiple areas, the application of more D-A molecules could be limited because of an inherent polarity sensitivity that inhibits photochemical processes. Presented here is a facile chemical modification to attenuate solvent-dependent mechanisms of excited-state quenching through addition of a β-carbonyl-based polar substituent. The results reveal a mechanism wherein the β-carbonyl substituent creates a structural buffer between the donor and the surrounding solvent. Through computational and experimental analyses, it is demonstrated that the β-carbonyl simultaneously attenuates two distinct solvent-dependent quenching mechanisms. Using the β-carbonyl substituent, improvements in the photophysical properties of commonly used D-A fluorophores and their enhanced performance in biological imaging are shown.

  DOI

• Real-Time Time-Dependent Electronic Structure Theory

  Chemical Reviews · 2020 · 243 citations

  1st authorCorresponding
  • Chemistry
  • Statistical physics
  • Nanotechnology

  Real-time electronic structure methods provide an unprecedented view of electron dynamics and ultrafast spectroscopy on the atto- and femtosecond time scale with vast potential to yield new insights into the electronic behavior of molecules and materials. In this Review, we discuss the fundamental theory underlying various real-time electronic structure methods as well as advantages and disadvantages of each. We give an overview of the numerical techniques that are widely used for real-time propagation of the quantum electron dynamics with an emphasis on Gaussian basis set methods. We also showcase many of the chemical applications and scientific advances made by using real-time electronic structure calculations and provide an outlook of possible new directions.

  DOI

• Highly efficient all-inorganic perovskite solar cells with suppressed non-radiative recombination by a Lewis base

  Nature Communications · 2020 · 648 citations

  • Materials science
  • Optoelectronics
  • Nanotechnology

  All-inorganic perovskite solar cells (PVSCs) have drawn increasing attention because of their outstanding thermal stability. However, their performance is still inferior than the typical organic-inorganic counterparts, especially for the devices with p-i-n configuration. Herein, we successfully employ a Lewis base small molecule to passivate the inorganic perovskite film, and its derived PVSCs achieved a champion efficiency of 16.1% and a certificated efficiency of 15.6% with improved photostability, representing the most efficient inverted all-inorganic PVSCs to date. Our studies reveal that the nitrile (C-N) groups on the small molecule effectively reduce the trap density of the perovskite film and thus significantly suppresses the non-radiative recombination in the derived PVSC by passivating the Pb-exposed surface, resulting in an improved open-circuit voltage from 1.10 V to 1.16 V after passivation. This work provides an insight in the design of functional interlayers for improving efficiencies and stability of all-inorganic PVSCs.

  DOI

• All‐Inorganic CsPbI₃ Quantum Dot Solar Cells with Efficiency over 16% by Defect Control

  Advanced Functional Materials · 2020 · 152 citations

  • Materials science
  • Nanotechnology
  • Optoelectronics

  Abstract All‐inorganic CsPbI 3 quantum dots (QDs) have shown great potential in photovoltaic applications. However, their performance has been limited by defects and phase stability. Herein, an anion/cation synergy strategy to improve the structural stability of CsPbI 3 QDs and reduce the pivotal iodine vacancy ( V I ) defect states is proposed. The Zn‐doped CsPbI 3 (Zn:CsPbI 3 ) QDs have been successfully synthesized employing ZnI 2 as the dopant to provide Zn 2+ and extra I − . Theoretical calculations and experimental results demonstrate that the Zn:CsPbI 3 QDs show better thermodynamic stability and higher photoluminescence quantum yield (PLQY) compared to the pristine CsPbI 3 QDs. The doping of Zn in CsPbI 3 QDs increases the formation energy and Goldschmidt tolerance factor, thereby improving the thermodynamic stability. The additional I − helps to reduce the V I defects during the synthesis of CsPbI 3 QDs, resulting in the higher PLQY. More importantly, the synergistic effect of Zn 2+ and I − in CsPbI 3 QDs can prevent the iodine loss during the fabrication of CsPbI 3 QD film, inhibiting the formation of new V I defect states in the construction of solar cells. Consequently, the anion/cation synergy strategy affords the CsPbI 3 quantum dot solar cells (QDSC) a power conversion efficiency over 16%, which is among the best efficiencies for perovskite QDSCs.

  DOI

Recent grants

• First-Principles Excited State Electronic Dynamics

  NSF · $405k · 2013–2016

• Multi-dimensional Electronic Dynamics beyond the Dipole Approximation

  NSF · $539k · 2016–2019

• Trap Assisted Dynamical Processes in Semiconductor Nanocrystals

  NSF · $400k · 2015–2018

• CAREER: Advancing Electronic Structure Theories for Properties and Dynamics of Large Scale Systems: Developments and Applications Integrated with Educational Efforts

  NSF · $711k · 2009–2014

• SI2-SSI: Sustainable Open-Source Quantum Dynamics and Spectroscopy Software

  NSF · $1.5M · 2017–2021

Frequent coauthors

• H. Bernhard Schlegel

  Wayne State University

  94 shared

• Robert J. Levis

  Temple University

  80 shared

• Stanley M. Smith

  University of Liverpool

  79 shared

• Dmitri Romanov

  79 shared

• Alexei N. Markevitch

  IPG Photonics (United States)

  60 shared

• Alex K.‐Y. Jen

  City University of Hong Kong

  51 shared

• Lin X. Chen

  Northwestern University

  44 shared

• David B. Lingerfelt

  Oak Ridge National Laboratory

  43 shared

Labs

• Xiaosong Li LabPI

Education

• B.S.

  University of Science and Technology of China

  1999

• Ph.D.

  Wayne State University

  2003

Awards & honors

• Fellow, American Association for the Advancement of Science…
• Xiaosong Li receives Jack Simons Award for Theoretical Chemi…
• Xiaosong Li elected AAAS Fellow (2025)
• Xiaosong Li elected as APS Fellow (2021)
• Xiaosong Li named Associate Vice Provost for Research Cyberi…

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