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Liujiang Zhou

Director's Fellow

Theorical Materials Science

Liujiang Zhou

Office: TA-3, Bldg 1690, Room 130
Mail Stop: B258
Phone: (505) 500-5041
Fax: (505) 665-2659,
home page

Research highlight
  • Zhou, L.; Zhuo, Z.; Kou, L.; Du, A.; Tretiak, S., Computational Dissection of Two-Dimensional Rectangular Titanium Mononitride TiN: Auxetics and Promises for Photocatalysis, Nano Lett.. 17,4466-4472 (2017).
 Educational Background/Employment:
  • Ph.D. (2014) University of Chinese Academy of Sciences, P. R. China
  • Employment:
    • 01/2017-present, Director's Fellow, T-1 and CNLS, Los Alamos National Lab, USA
    • 10/2014-12/2016 Postdoctoral Researcher, Bremen Center for Computational Materials Science, University of Bremen, Germany
    • 10/2014-10/2016 Visiting fellow, Max Planck Institute for Chemical Physics of Solids, Dresden, Germany
    • 08/2015 Visiting scholar, Institute of Physics, CAS, Beijing, China
    • 09/2015-10/2015 Visiting scholar, Queensland University of Technology, Brisbane, Austrlia
    • 06/2014-10/2014 Research Assistant, Fujian Institute of Research on the Structure of Matter, CAS, Fuzhou, China.

Research Interests:

  • Ab-initio materials simulation
  • Topological insulator and materials,
  • Optoelectronic materials and nonlinear optical crystals
  • Low-dimentional materials and Interfaces
  • Clean energy materials (Li-ion Batteries, Solar Cells, photocatalysis etc.)

Selected Recent Publications:

  1. Liu, P.-F.; Zhou, L.*; Tretiak, S.; Wu, L.-M.* Two-dimensional Hexagonal M3C2 (M= Zn, Cd, Hg) Monolayer: Novel Quantum Spin Hall Insulators and Dirac Cone Materials, J. Mater. Chem. C 5,9181-9187 (2017).
  2. Zhou, L.; Zhuo, Z.; Kou, L.; Du, A.; Tretiak, S. Computational Dissection of Two-Dimensional Rectangular Titanium Mononitride TiN: Auxetics and Promises for Photocatalysis, Nano Lett. 17,4466-4472 (2017).
  3. Liu, P.-F.; Zhou, L.; Frauenheim, T.; Wu, L.-M. Two-dimensional hydrogenated molybdenum and tungsten dinitrides MN2H2 (M= Mo, W) as novel quantum spin hall insulators with high stability, Nanoscale. 9,1007-1013 (2017).
  4. Zhou, L.*; Shao, B.; Shi, W.; Sun, Y.; Felser, C.; Yan, B.; Frauenheim, T. Prediction of the quantum spin Hall effect in monolayers of transition-metal carbides MC (M=Ti, Zr, Hf), 2D Mater. 3,35022 (2016).
  5. Zhou, L.*; Hou, Z.F.; gao, B.; Frauenheim, T. Doped Graphene as Anodes with Large Capacity for Lithium-Ion Batteries., J. Mater. Chem. A.4,13407-13413 (2016).
  6. Zhou, L.*; Shi, W.; Sun, Y.; Shao, B.; Felser, C.; Yan, B.; Frauenheim, T. Rectangular Tantalum Carbide Halides TaCX (X = Cl, Br, I) monolayer: Novel Large-Gap Quantum Spin Hall Insulator, 2D Mater.3,35018 (2016).
  7. Dong, H.; Zhou, L.*; Frauenheim, T.; Hou, T.; Lee, S.T.; Li, Y.* SiC 7 siligraphene: a novel donor material with extraordinary sunlight absorption., Nanoscale8,6994-6999 (2016).
  8. Zhou, L.*; Zhang, J.; Zhuo, Z.; Kou, L.; Ma, W.; Shao, B.; Du, A.; Meng, S.; Frauenheim, T. Novel Excitonic Solar Cells in Phosphorene-TiO2 Heterostructures with Extraordinary Charge Separation Efficiency., J. Phys. Chem. Lett.7,1880-1887 (2016).
  9. Zhou, L.*; Kou, L.; Sun, Y.; Felser, C.; Hu, F.; Shan, G.; Smith, S. C.; Yan, B.*; Frauenheim, T. New Family of Quantum Spin Hall Insulators in Two-Dimensional Transition-Metal Halide with Large Nontrivial Band Gaps., Nano Lett.15,7867-7872 (2015).
  10. Yu, P.; Wu, L. M.; Zhou, L. J.^; Chen, L. Deep-Ultraviolet Nonlinear Optical Crystals: Ba3P3O10X (X = Cl, Br)., J. Am. Chem. Soc.136,480-487 (2014).
  11. Zhou, L. J.*; Zhang, Y. F.; Wu, L. M. SiC2 Siligraphene and Nanotubes: Novel Donor Materials in Excitonic Solar Cell., Nano Lett.13,5431-5436 (2013).
  12. Lin, H.; Chen, L.; Zhou, L.-J.^; Wu, L.-M. Functionalization Based on the Substitutional Flexibility: Strong Middle IR Nonlinear Optical Selenides AXII4XIII5Se12., J. Am. Chem. Soc.135,12914-12921 (2013).
  13. Zhou, L. J.; Hou, Z. F.; Wu, L. M.; Zhang Y.F.First-Principles Studies of Lithium Adsorption and Diffusion on Graphene with Grain Boundaries., J. Phys. Chem. C118,28055-28062 (2014).
  14. Chen, M. C.; Wu, L. M.; Lin, H.; Zhou, L. J.; Chen, L. Disconnection Enhances the Second Harmonic Generation Response: Synthesis and Characterization of Ba23Ga8Sb2S38., J. Am. Chem. Soc.134,6058-6060 (2012).
  15. Zhou, L. J.; Hou, Z. F.; Wu, L. M. First-Principles Study of Lithium Adsorption and Diffusion on Graphene with Point Defects., J. Phys. Chem. C116,21780-21787 (2015).
  16. Yu, P.; Zhou, L. J.^; Chen, L. Noncentrosymmetric Inorganic Open-Framework Chalcohalides with Strong Middle IR SHG and Red Emission: Ba3AGa5Se10Cl2 (A = Cs, Rb, K)., J. Am. Chem. Soc.134,2227-2235 (2012).
  17. Zhou, L. J.; Chen, L.; Li, J. Q.; Wu, L. M. First-principles studies on linear and nonlinear optical effects in Ln4GaSbS9 (Ln=Ce-Nd, Sm, Gd-Tm, Lu)., J. Solid State Chem.195,166-171 (2012).
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