Assistant Professor Xie Zhang

Materials and Energy

Office Location
Room B415
Telephone
+86-10-56981834
Email
xiezhang[at]csrc.ac.cn
Education
  • 2006-2010: B.E., College of Materials Science and Engineering, Chongqing University, Chongqing, China.

  • 2010-2012: M.E., College of Materials Science and Engineering, Chongqing University, Chongqing, China.

  • 2012-2015: Ph.D., Max-Planck-Institut für Eisenforschung GmbH, Düsseldorf, and Ruhr-Universität Bochum, Bochum, Germany.


Professional Employment
  • 2015.09-2016.12: Postdoctoral researcher, Department of Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Düsseldorf, Germany.

  • 2017.01-2020.11: Postdoctoral researcher, Materials Department, University of California, Santa Barbara, USA.

  • 2020.12-present: Assistant Professor, Materials and Energy Division, Beijing Computational Science Research Center, Beijing, China.



Research Interests
  • Defect and interface engineering for advanced structural and energy materials.

  • Thermodynamics and kinetics of phase transformations in metallic and semiconducting alloys.

  • First-principles modeling of carrier recombination in emerging energy materials.

  • First-principles calculations of material properties at finite temperatures.

  • Development of first-principles-based interatomic potentials using artificial intelligence.



Awards/Honors
  • Early Career High-Performance Computing Award by the National Energy Research Scientific Computing Center, USA, 2019

  • American Physical Society DCOMP Travel Award, 2019

  • Solid State Lighting & Energy Electronics Center Outstanding Research Achievement Award at University of California, Santa Barbara, 2018

  • German Physical Society Wilheim and Else Heraeus Scholarship, 2015

  • Outstanding Graduate Student of Chongqing University, 2011

  • Outstanding Bachelor of Chongqing University, 2010

  • Outstanding Bachelor of Chongqing, 2010

  • Excellent Graduation Thesis of Chongqing University, 2010


Representative Publications
1.  Xie Zhang and Su-Huai Wei, Origin of efficiency enhancement by lattice expansion in hybrid-perovskite solar cells, Physical Review Letters 128, 136401 (2022).
2.  Xie Zhang, Jimmy-Xuan Shen, Mark E. Turiansky, and Chris G. Van de Walle, Minimizing hydrogen vacancies to enable highly efficient hybrid perovskites, Nature Materials 20, 971 (2021).
3.  Xie Zhang, Jimmy-Xuan Shen, and Chris G. Van de Walle, Anomalous Auger recombination in PbSe, Physical Review Letters 125, 037401 (2020).
4.  Xie Zhang, Hongcai Wang, Tilmann Hickel, Jutta Rogal, Yujiao Li, and Jörg Neugebauer, Mechanism of collective interstitial ordering in Fe-C alloys, Nature Materials 19, 849 (2020).
5.  Xie Zhang, Jimmy-Xuan Shen, and Chris G. Van de Walle, First-principles simulation of carrier recombination mechanisms in halide perovskites, Advanced Energy Materials 10, 1902830 (2020).
6.  Xie Zhang, Jimmy-Xuan Shen, Wennie Wang, and Chris G. Van de Walle, First-principles analysis of radiative recombination in lead-halide perovskites, ACS Energy Letters 3, 2329 (2018).
7.  Jimmy-Xuan Shen*, Xie Zhang*#, Suvadip Das, Emmanouil Kioupakis, and Chris G. Van de Walle#, Unexpectedly strong Auger recombination in halide perovskites, Advanced Energy Materials 8, 1801027 (2018). (*equal contribution, #corresponding author)
8.  Hongcai Wang*#, Xie Zhang*#, Dingshun Yan, Christoph Somsen, and Gunther Eggeler, Interface dominated cooperative nanoprecipitation in interstitial alloys, Nature Communications 9, 4017 (2018). (*equal contribution, #corresponding author)
9.  Xie Zhang, Tilmann Hickel, Jutta Rogal, and Jörg Neugebauer, Origin of structural modulations in ultrathin Fe films on Cu(001), Physical Review Letters 118, 236101 (2017).
10.  Xie Zhang, Tilmann Hickel, Jutta Rogal, Sebastian Fähler, Ralf Drautz, and Jörg Neugebauer, Structural transformations among austenite, ferrite and cementite in Fe-C alloys: A unified theory based on ab initio simulations, Acta Materialia 99, 281 (2015).
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