Contact Information


Prof. Dr. Jingrui Li

School of Electronic Science and Engineering

Xi'an Jiaotong University

Xi'an, Shaanxi 710049, CHINA



Room 303-2, 2nd Educational Building South

Xi'an Jiaotong University

28 Xianning West Road, Beilin District

Xi'an, Shaanxi 710049, CHINA


Email: (at)

Academic Experience


Distinguished Research Fellow ("Outstanding Youths Program")

School of Electronic Science and Engineering

Xi'an Jiaotong University


Senior Postdoctoral Researcher

Department of Applied Physics

Aalto University, Finland (Patrick Rinke's Group)


Postdoctoral Researcher

School of Chemistry and Biochemistry

Center for Organic Photonics and Electronics

Georgia Institute of Technology, USA (Jean-Luc Brédas' Group)


PhD Degree

Department of Chemistry

Technische Universität München, Germany

Supervisor: Prof. Dr. Michael Thoss

Dipl.-Univ. Degree

(MSc equivalent)

Department of Chemistry

Technische Universität München, Germany

Supervisor: Dr. Clemens Woywod

BSc Degree

School of Chemistry and Molecular Engineering, Peking University

Selected Publications

  1. Seidu et al., "Atomic and electronic structure of cesium lead triiodide surfaces", J. Chem. Phys. 154 074712 (2021).
  2. Lehtomäki et al., "Boron doping in gallium oxide from first principles", J. Phys. Commun. 4 125001 (2020).
  3. Zhang et al., "Suppressing Ion Migration Enables Stable Perovskite Light-Emitting Diodes with All-Inorganic Strategy", Adv. Funct. Mater. 30 2001834 (2020).
  4. Li P. et al., "Ligand Orientation-Induced Lattice Robustness for Highly Efficient and Stable Tin-Based Perovskite Solar Cells", ACS Energy Lett. 5 2327 (2020).
  5. Xu et al., "Local nearly non-strained perovskite lattice approaching a broad environmental stability window of efficient solar cells", Nano Energy 75 104940 (2020).
  6. Seidu et al., "Database-driven high-throughput study of coating materials for hybrid perovskites", New J. Phys. 21 083018 (2019).
  7. Järvi et al., "Multi-scale model for the structure of hybrid perovskites: analysis of charge migration in disordered MAPbI3 structures", New J. Phys. 20 103013 (2018).
  8. Li et al., "Activation Energy of Organic Cation Rotation in CH3NH3PbI3 and CD3NH3PbI3: Quasi-Elastic Neutron Scattering Measurements and First-Principles Analysis Including Nuclear Quantum Effects", J. Chem. Phys. Lett. 9 3969 (2018).
  9. Li et al., "Multiscale model for disordered hybrid perovskites: The concept of organic cation pair modes", Phys. Rev. B 98 045201 (2018).
  10. Kivisaari et al., "On the Monte Carlo Description of Hot Carrier Effects and Device Characteristics of III-N LEDs", Adv. Electron. Mater. 3 1600494 (2017).
  11. Li and Rinke, "Atomic structure of metal-halide perovskites from first principles: The chicken-and-egg paradox of the organic-inorganic interaction", Phys. Rev. B 94 045201 (2016).
  12. Li et al., "Electronic Structure of the Perylene−Zinc Oxide Interface: Computational Study of Photoinduced Electron Transfer and Impact of Surface Defects", J. Phys. Chem. C 119 18843 (2015).
  13. Li et al., "Quantum dynamical simulation of photoinduced electron transfer processes in dye-semiconductor systems: theory and application to coumarin 343 at TiO2", J. Phys.: Condens. Matter 27 134202 (2015).
  14. Li et al., "Photoinduced electron transfer processes in dye-semiconductor systems with different spacer groups", J. Chem. Phys. 137 22A529 (2012).