GUO Yaguang

Professional title:Associate Professor

Office No.:010-51688483


2013-2018, Ph.D., Advanced Materials and Mechanics, Peking University, China

2009-2013, B.S., Physics, Wuhan University, China

03/2016-06/2016, Visiting Scholar, University of Pittsburgh, USA

Professional Experience

Dr. Yaguang Guo received his Bachelor degree in physics from Wuhan University in 2013, and Ph.D. degree in advanced materials and mechanics from Peking University in 2018. After graduation, he worked as a Boya post-doctoral fellow in Peking University. In 2021, he joined Beijing Jiaotong University. His current research interest is in computational materials design for energy and environment applications. These include heterojunction solar cells, energy conversion based on polar materials, and nonlinear optics. He has published 37 SCI papers with more than 650 citations.

Research Field

  1. Simulation of surface/interface properties for energy and device applications
  2. Design of two dimensional polar materials (Ferroelectrics, pyroelectrics, and piezoelectrics)
  3. Second nonlinear optics (Second harmonic generation, and bulk photovoltaic effect)
  4. Other topics (Defects in novel semiconductors, ion batteries, and thermoelectric materials)


  1. 2022.1-2024.12, National Natural Science Foundation, Design and simulation of Schottky heterojunction solar cell based on two dimensional Janus materials, approved, (PI)
  2. 2019.6-2020.6, China Postdoctoral Science Foundation, Computational study on 2D GaN-graphene heterostructure for applications in semiconductor devices, No. 2019M650289, (PI)
  3. 2017.1-2019.12, National Key Research and Development Program, Design and Synthesis of Novel N-doped Carbon Materials for Energy and Environment Applications, No. 2016YFE0127300, (Member)
  4. 2018.1-2021.12, National Natural Science Foundation, Structure design and properties study of 2D transition metal compounds containing dimers, No. NSFC-21773004, (Member)
  5. 2015.1-2018.12, National Natural Science Foundation, Computational design and simulation of new metallic materials based on non-metal light elements, No. NSFC-51471004, (Member)

Teaching Courses

University Physics (start from 2022 spring)

University Physics Experiments (Optics)


  1. Ling Bai, Yu Qie, Yaguang Guo, and Qiang Sun, Effect of grain boundaries on the work function of Hafnium: a first-principles investigation, J. Appl. Phys. 2021 (Accepted)
  2. Wei Sun, Yiheng Shen, Yaguang Guo, Yanyan Chen, Qian Wang*, "1, 2, 4-Azadiphosphole-based piezoelectric penta-CNP sheet with high spontaneous polarization", Appl. Surf. Sci. 554, 149499 (2021)
  3. Dongyuan Ni, Yaguang Guo, Yiheng Shen, Qian Wang*, "A New Porous Metallic Carbon Allotrope with Interlocking Pentagons for Sodium‐Ion Battery Anode Material" Advanced Theory and Simulations 4 (6), 2100025 (2021)
  4. Dongyuan Ni, Wei Wu, Yaguang Guo, Sheng Gong, Qian Wang*,       "Identifying key parameters for predicting materials with low defect generation efficiency by machine learning" Computational Materials Science 191, 110306 (2021)
  5. Wenyang Zhou, Yaguang Guo, Yiheng Shen, Qian Wang*, Puru Jena, "Imidazole-graphyne: a new 2D carbon nitride with a direct bandgap and strong IR refraction" Physical Chemistry Chemical Physics 23 (17), 10274-10280 (2021)
  6. Before 2021
  7. Yaguang Guo, Cunzhi Zhang, Jian Zhou, Qian Wang*, and Puru Jena, “Lattice Dynamic and Instability in Penta-silicene: A Light Single-Element Ferroelectric Material with High Curie Temperature” Phys. Rev. Applied, 11, 064063, (2019)
  8. Yaguang Guo, Huaiqiu Zhu*, and Qian Wang*, “Piezoelectric Effects in Surface-Engineered Two-Dimensional Group III Nitrides” ACS Appl. Mater. Interfaces, 11, 1033-1039 (2019)
  9. Yaguang Guo, Huaiqiu Zhu*, and Qian Wang*, “Large Second Harmonic Generation in Elemental α-Sb and α-Bi Monolayers”, J. Phys. Chem. C, 121, 5506-5513 (2020)
  10. Yaguang Guo, Fancy Wang, Qian Wang*, “An all-carbon vdW heterojunction composed of penta-graphene and graphene: Tuning the Schottky barrier by electrostatic gating or nitrogen doping”, Appl. Phys. Lett., 111, 073503 (2017)
  11. Yaguang Guo, Wissam A. Saidi*, and Qian Wang*, “2D halide Perovskite-based van der Waals heterostructures: Contact evaluation and performance modulation”, 2D Materials, 4, 035009 (2017)
  12. Yaguang Guo, Qian Wang*, and Wissam A. Saidi*, “Structural Stabilities and Electronic Properties of High-Angle Grian Boundaries in Perovskite Cesium Lead Halides” J. Phys. Chem. C, 121, 1715-1722 (2017)
  13. Yaguang Guo, Shunhong Zhang, Tianshan Zhao and Qian Wang*, “Thermal exfoliation of stoichiometric single-layer silica from the stishovite phase: insight from first-principles calculations”, Nanoscale, 8, 10457-10858 (2016) (Cover paper)
  14. Yaguang Guo, Qian Wang*, Y. Kawazoe, and P. Jena, “A New Silicon Phase with Direct Band Gap and Novel Optoelectronic Properties”, Sci. Rep., 5, 14342 (2015)
  15. Yaguang Guo, Shunhong Zhang, and Qian Wang*, “Electronic and Optical Properties of Silicon based Porous sheets”, Phys. Chem. Chem. Phys., 16, 16832-16836 (2014)
  16. Kexian Zhao, Yaguang Guo, Yiheng Shen, Qian Wang*, Y. Kawazoe, P. Jena, “Penta-BCN: A New Ternary Pentagonal Monolayer with Intrinsic Piezoelectricity”, J. Phys. Chem. Lett., 11 (9), 3501-3506 (2020)
  17. Yiheng Shen, Yaguang Guo, Qian Wang*, “Large Out-of-Plane Second Harmonic Generation Susceptibility in Penta-ZnS2 Sheet”, Advanced Theory and Simulations, 2000027, (2020)
  18. Arzoo Hassan, Yaguang Guo, Qian Wang*, “Performance of the Pentagonal PdSe2 Sheet as a Channel Material in Contact with Metal Surfaces and Graphene” ACS Appl. Elec. Mater. 2 (8), 2535-2542 (2020)
  19. Jie Sun, Jiabing Yu, Yaguang Guo, Qian Wang*, “Enhancing power factor of SnSe sheet with grain boundary by doping germanium or silicon”, NPJ Comput. Mater., 6 (1), 1-6 (2020)
  20. K Hussain, U Younis, M Imran, Y Qie, Yaguang Guo, Li Tingwei, H Xie, Q Sun*, “Three-dimensional porous borocarbonitride BC2N with negative Poisson’s ratio”, J. Mater. Chem. C, DOI: 10.1039/d0tc03832f
  21. Yanyan Chen, Yupeng Shen, Yiheng Shen, Xiaoyin Li, Yaguang Guo, Qian Wang*, “Ground state structure and physical properties of silicon monoxide sheet”, Appl. Surf. Sci., 146759 (2020)
  22. Jie Sun, Yaguang Guo, Qian Wang*, Yoshiyuki Kawazoe, “Thermal transport properties of penta-graphene with grain boundaries”, Carbon, 145, 445-451 (2019)
  23. Arzoo Hassan, Yaguang Guo, Qian Wang*, Yoshiyuki Kawazoe, and Puru Jena, “Interfacial properties of penta-graphene-metal contacts”, J. Appl. Phys., 125, 065308 (2019)
  24. Yiheng Shen, Jiabing Yu, Junyi Liu, Yaguang Guo, Yu Qie, and Qian Wang*, “PCF-Graphene: A 2D sp2 Hybridized Carbon Allotrope with a Direct Band Gap”, J. Phys. Chem. C, 123, 4567-4573 (2019)
  25. Yu Chen, Junyi Liu, Jiabing Yu, Yaguang Guo, Qiang Sun*, “Symmetry-breaking induced large piezoelectricity in Janus tellurene materials”, Phys. Chem. Chem. Phys., 21. 1207-1216 (2019)
  26. Wenyang Zhou, Yaguang Guo, Jie Liu, Fancy Wang, Xiaoyin Li, and Qian Wang*, “2D SnSe-based vdW heterojunctions: tuning the Schottky barrier by reducing Fermi level pinning”, Nanoscale, 10, 13767 (2018)
  27. Jie Liu, Yaguang Guo, Fancy Wang, and Qian Wang*, “TiS3 sheet based van der Waals heterostructures with a tunable Schottky barrier”, Nanoscale, 10, 807 (2018)
  28. Kexian Zhao, Yaguang Guo, and Qian Wang*, “Contact properties of a vdW heterostructure composed of penta-graphene and penta-BN2 sheet”, J. Appl. Phys., 124, 165103 (2018)
  29. Jinqian Cheng, Jiabing Yu, Yaguang Guo, Qiang Sun*, “Three-dimensional pentagonal silicon: Stability and properties”, Comp. Mater. Sci., 155, 373-377 (2018)
  30. Xiaoyin Li, Shunhong Zhang, Yaguang Guo, Fancy Wang and Qian Wang*, “Physical Properties and Photovoltaic Application of Semiconducting Pd2Se3 Monolayer”, Nanomaterials, 8, 832 (2018)
  31. Sheng Gong, Shuo Wang, Junyi Liu, Yaguang Guo, Qian Wang*, “Graphdiyne as An Ideal Coating Material for Lithium-Ion Battery Cathodes: A First Principles Study”, J. Mater. Chem. A., 6, 12630-12636 (2018)
  32. Yupeng Shen, F. Wang, Jie Liu, Yaguang Guo, X. Li, G. Qin, Ming Hu and Qian Wang*, “A C20 fullerene-based sheet with ultrahigh thermal conductivity”, Nanoscale, 10, 6099-6104 (2018)
  33. Fancy Qian Wang, Yaguang Guo, Qian Wang*, Y. Kawazoe, and P. Jena, “Exceptional thermoelectric properties of layered GeAs2”, Chem. Mater., 29, 9300-9307 (2017)
  34. M. Hong, X. Zhou, J. Shi, Y. Qi, Z. Zhang, Q. Fang, Yaguang Guo, Y. Sun, Z. Liu, Y. Li, Q. Wang, Y. Zhang*, “Quasi-freestanding striped WS2 monolayer with an invariable band gap on Au(001)”, Nano Research, 10(11), 3875-388 (2017)
  35. Jie Liu, Shunhong Zhang, Yaguang Guo, and Qian Wang*, “Phosphorus K4 Crystal: A New Stable Allotrope”, Sci. Rep., 6, 37528 (2016)
  36. Tianshan Zhao, Shunhong Zhang, Yaguang Guo, and Qian Wang*, “TiC2: A New Two-Dimensional Sheet beyond MXenes”, Nanoscale, 8, 233-236 (2016) (Cover paper)
  37. Xiaoyin Li, Shunhong Zhang, Fancy Q. Wang, Yaguang Guo, Jie Liu, and Qian Wang*, “Tuning the electronic and mechanical properties of penta-graphene by hydrogenation and fluorination”, Phys. Chem. Chem. Phys., 8, 14191-14197 (2016) (Cover paper)
  38. Jie Liu, Yaguang Guo, Shunhong Zhang, Qian Wang*, Y. Kawazoe, and P. Jena, “New Phosphorene Allotropes Containing Ridges with 2- and 4-Coodination”, J. Phys. Chem. C., 119, 24674-24680 (2015)