Current Professional Societies

Member of Chinese Chemical Society

Research Areas

1. Solar Cells Materials and Devices

2. Computational Materials and Physics

3. Two-dimensional Heterostructure Materials.

4. Organic Light Emitting Diodes Materials.

Selected Recent Publications

1. X. Qu; Y. He et al.,Identification of embedded nanotwins at c-Si/a-Si:H interface limiting the performance of high-efficiency silicon heterojunction solar cells,Nature Energy,2021, 6: 194-202.

2. C. Veaceslav et al.,Charge-transfer electronic states in organic solar cells,Nature Reviews Materials, 2019, 4, 689-707.

3. Z. Zilong; T. Rajeshet al.,Charge-Transfer States at Organic–Organic Interfaces: Impact of Static and Dynamic Disorders,Advanced Energy Materials, 2019, 9: 1803926.

4. J. Austin; Z. Zilong et al.,Acceptor Gradient Polymer Donors for Non-Fullerene Organic Solar Cells,Chemistry of Materials,2019, 31(23): 9729-9741.

5. Q. Deping; Z. Zilong et al.,Design rules for minimizing voltage losses in high-efficiency organic solar cells,Nature Materials,2018, 17, 703-709.

6. Z. Zilong; E. Davidet al.,Effect of Solid-State Polarization on Charge-Transfer Excitations and Transport Levels at Organic Interfaces from a Screened Range-Separated Hybrid Functional, Journal of Physical Chemistry Letters,2017, 8(14): 3277-3283.

7. Z. Zilong; T. Rajeshet al.,Charge-Transfer States in Organic Solar Cells: Understanding the Impact of Polarization, Delocalization, and Disorder,ACS Applied Materials & Interfaces, 2017, 9(21): 18095-18102.

8. Z. Zilong; J. Bredaset al.,Description of the Charge Transfer States at the Pentacene/C-60 Interface: Combining Range-Separated Hybrid Functionals with the Polarizable Continuum Model,Journal of Physical Chemistry Letters, 2016, 7(13): 2616-2621.

9. T. Rajesh; Z. Zilong et al.,Static and Dynamic Energetic Disorders in the C-60, PC61 BM, C-70, and PC71BM Fullerenes,Journal of Physical Chemistry Letters,2015, 6(18): 3657-3662.

10. Z. Zilong; M. Arunet al.,Molecular Structure, Spectroscopy, and Photoinduced Kinetics in Trinuclear Cyanide Bridged Complex in Solution: A First-Principles Perspective,Journal of the American Chemical Society, 2014, 136(49): 16954-16957.

Personal Statement

Dr. Zilong Zheng, professor and doctoral supervisor, in Faculty of Materials and Manufacturing of Beijing University of Technology (BJUT). He received his Ph.D. fromUniversity of Science and Technology of China (USTC) in 2012. He worked as a post-doctor at the Kent State University for one year. Then, in 2014, he moved to the Georgia Institute of Technology (GaTech) and joined Regents' Professor Jean-Luc Bredas research group for five years. In 2018, he was appointed Professor at BJUT.

His research activities are mainly focused on:

1)Solar Cells.With the intensification of environmental pollution and the depletion of fossil fuels, solar cells as a renewable energy source, that transform the energy of absorbed sunlight into electrical power, has been developing rapidly. Considering material properties, it includes traditional inorganic silicon crystalline thin film materials, organic-inorganic hybrid perovskite materials, and organic bulk heterojunction materials.In crystalline silicon thin films and hybrid perovskite solar cells, the deep-level defects act as carrier recombination centers, and impact photoelectric performance of the devices severely. Employing dynamics simulations andfirst principle calculations,we understand the defect-assisted recombination mechanism in inorganic and (organic-inorganic) hybrid solar cells.In organic solar cells, given the strong binding between electrons and holes of Frenkel excitons, charge transfer state are crucial in exciton-dissociation, charge-separation and charge-recombination processes, at the interface between the donor and acceptor. The recombination depends on the lifetime of the charge transfer state. Employing a new density functional methods and combining molecular dynamic simulations, we describe how the organic molecular configurations impact the performance, and it could be applied for the design of high-efficiency solar cells.

2) Multiscale Simulation Technique.By developing new multiscale simulation technique and follow the guideline of “molecular design (electronic state) -mesoscopic systems (morphology) - devices performance (charge transport property)”, we figure out the mechanism in the photo-physical processes that transform the energy of the absorbed sunlight into electrical power, and design new high-performance photoelectric materials.