2011-2016, University of Colorado at Boulder, Doctor
2008-2011, Tsinghua University, Master
2004-2008, Tsinghua Univeristy, Bachelor

2019-present Tenure-Track Associate Professor, School of Mechanical Engineering, Shanghai Jiao Tong University
2016-2019 Assistant Professor, School of Mechanical Engineering, Shanghai Jiao Tong University

Nanoscale heat transfer

3. National Natural Science Foundation Program: Study on thermal transport mechanism of layered organic-inorganic hybrid materials with ultralow thermal conductivity based on self-assembly, PI: Xiaokun Gu, 01/2024-12/2027.
2. National Natural Science Foundation Program: Theoretical study of phonon scatterings under high temperatures, PI: Xiaokun Gu, 01/2018-12/2020.
1. Shanghai Pujiang Program: Mechanisms and control of phonon-interface scattering and heat conduction in solids, PI: Xiaokun Gu, 07/2017-06/2019.

Black font indicates the group members
Under review
58. Xiaokun Gu,* Song Hu and Changying Zhao,* Effect of van der Waals interaction on thermal expansion and thermal conductivity of graphite, International Journal of Heat and Mass Transfer, ***, *** (2024). (in revision)

Published or in press
57. S. Y. Guan, Z. H. Zhang, R. Wu, X. K. Gu and C. Y. Zhao, Pool boiling inside micro-nano composite pores: thermofluids behaviors and heat transfer enhancement, Applied Physics Letters,124, 093508 (2024).
56. Xiao Luo, Long Jiao, Yunlong Guo, Hua Bao, Changying Zhao and Xiaokun Gu,* Ultrahigh freshwater production achieved by unidirectional heat transfer interfacial evaporation solar still integrated with waste heat recovery, Energy Conversion and Management, 304, 118226 (2024).
55. Zhuoqing Zhang, Jinghan Li, Yu Shi, Xiaokun Gu, Shaogang Wang, Rui Yang, Lei Cao and Xing Zhang, Additive manufacturing of biomimetic lightweight silicon oxycarbide ceramics with high mechanical strength and low thermal conductivity, Materials Today Advances, 21, 100466 (2024).
54. Long Jiao, Xiao Luo, Lingyan Zha, Hua Bao,* Jingjin Zhang* and Xiaokun Gu,* Machine learning assisted water management strategy on a self-sustaining seawater desalination and vegetable cultivation platform, Computers and Electronics in Agriculture, 217, 108569 (2024).
53. Song Hu, Changying Zhao and Xiaokun Gu,* Phonon non-equilibrium effects on interfacial thermal resistance between graphene and substrates, International Journal of Thermal Sciences, 196, 108725 (2024).
52. Yushi Chen, Xiao Luo, Xiaokun Gu, Hua Bao, The energy efficiency of multistage interfacial desalination: comprehensive analysis and further improvement strategy, Desalination, 568, 117000 (2023).
51. Hongkun Li, Tribhuwan Pandey, Yi Jiang, Xiaokun Gu, Lucas Lindsay and Yee Kan Koh, Origins of heat transport anisotropy in bulk van der Waals materials, Material Today Physics, 37, 101196 (2023).
50. Honggang Zhang, Xiaokun Gu and Hua Bao, Vibrational anharmonicity results in decreased thermal conductivity of amorphous at high temperature, Physical Review B, 108, 045422 (2023).
49. Miao Tian and Xiaokun Gu, Alternative insulation liners for through-silicon vias: a comprehensive review, Materials Science in Semiconductor Processing, 166, 107726 (2023).
48. Chengye Li, Changying Zhao and Xiaokun Gu,* An optimized smearing scheming for first Brillouin zone sampling and its application on thermal conductivity prediction of graphite, Chinese Physics B, 32, 064401 (2023).
47. Xiao Luo, Xiaokun Gu,* Jincheng Shi, Changying Zhao, Hua Bao,* Thermal design strategy for enhanced freshwater harvesting with interfacial evaporation, Applied Thermal Engineering, 216, 119104 (2022).
46. Qinshu Li,# Fang Liu,# Song Hu,# Houfu Song,# Susu Yang, Hailing Jiang, Tao Wang, Yee Kan Koh, Changying Zhao, Feiyu Kang, Junqiao Wu, Xiaokun Gu,* Bo Sun* and Xinqiang Wang,* Inelastic phonon transport across atomically sharp metal/semiconductor interfaces, Nature Communications, 13, 4901 (2022).
45. S. Y. Guan, Z. H. Zhang, R. Wu, X. K. Gu and C. Y. Zhao, Boiling on nano-porous structures: Theoretical analysis and molecular dynamics simulations, International Journal of Heat and Mass Transfer, 191, 122848 (2022).
44. Song Hu, C. Y. Zhao and Xiaokun Gu,* The impact of thermostat on interfacial thermal conductance from non-equilibrium molecular dynamics simulations, Chinese Physics B, 31, 056301 (2022).
43. Xiaokun Gu, Zheyong Fan and Hua Bao, Thermal conductivity prediction by atomistic simulation methods: Recent advances and detailed comparison,Journal of Applied Physics, 130, 210902 (2021).
42. Bo Zhang, Zheyong Fan, C. Y. Zhao and Xiaokun Gu,* GPU_PBTE: An Efficient Solver for Three and Four Phonon Scattering Rates on Graphics Processing Units, Journal of Physics: Condensed Matter, 33, 495901 (2021).
41. Xiao Luo,# Jincheng Shi,# Changying Zhao, Zhouyang Luo,* Xiaokun Gu* and Hua Bao,* The energy efficiency of interfacial solar desalination, Applied Energy, 302, 117581 (2021).
40. Huan Liu, Xin Qian, Hua Bao, C. Y. Zhao and Xiaokun Gu,* High-temperature phonon transport properties of SnSe from machine-learning interatomic potential, Journal of Physics: Condensed Matter, 33, 405401 (2021).
39. Jincheng Shi, Xiao Luo, Zhejun Liu, Junjie Fan, Zhouyang Luo, Changying Zhao, Xiaokun Gu and Hua Bao, Efficient and antifouling interfacial solar desalination guided by a transient salt capacitance model, Cell Reports Physical Science, 2, 100300 (2021).
38. Shouhang Li, Ao Wang, Yue Hu, Xiaokun Gu, Zhen Tong and Hua Bao, Anomalous thermal transport in metallic transition-metal nitrides originated from strong electron-phonon interactions, Materials Today Physics, 15, 100256 (2020).
37. Xiaokun Gu,*# Shouhang Li# and Hua Bao,* Thermal conductivity of silicon at elevated temperature: role of four-phonon scattering and electronic heat conduction, International Journal of Heat and Mass Transfer, 160, 120165 (2020).
36. Yue Hu, Tianli Feng, Xiaokun Gu, Zheyong Fan, Xufeng Wang, Mark Lundstrom, Som S. Shrestha, and Hua Bao, Unified phonon interpretation for the non-Fourier heat conduction by non-equilibrium molecular dynamics simulations, Physical Review B, 101, 155308 (2020).
35. Jun Fang, Xin Qian, C. Y. Zhao, Baowen Li and Xiaokun Gu,* Monitoring anharmonic phonon transport across interfaces in one-dimensional chains, Physical Review E, 101, 022133 (2020).
34. Zheyong Fan,* Yanzhou Wang, Xiaokun Gu,* Ping Qian,* Yanjing Su* and Tapio Ala-Nissila, A minimal Tersoff potential for diamond silicon with improved descriptions of elastic and phonon transport properties, Journal of Physics: Condensed Matter, 32, 135901 (2019).
33. Xiuzhi Zheng, C. Y. Zhao and Xiaokun Gu,* Thermal transport properties of MoS2/MoSe2 heterostructures: the role of lattice mismatch, interlayer rotation and species intermixing, International Journal of Heat and Mass Transfer, 143, 118583 (2019).
32. Xiaokun Gu, Zheyong Fan, Hua Bao and C. Y. Zhao, Revisiting phonon-phonon scattering in single-layer graphene, Physical Review B, 100, 064306 (2019).
31. Han Xie, Jiahao Yan, Xiaokun Gu* and Hua Bao,* A scattering rate model for accelerated evaluation of lattice thermal conductivity bypassing anharmonic force constants, Journal of Applied Physics, 125, 205104 (2019).
30. Xiaokun Gu and C. Y. Zhao, Thermal conductivity of single-layer MoS2(1-x)Se2x alloys from molecular dynamics simulations with machine-learning-based interatomic potential, Computational Materials Science, 165, 74 (2019).
29. Hua Bao,* Jie Chen,* Xiaokun Gu* and Bing-Yang Cao,* A review of simulation methods in micro/nanoscale heat conduction, ES Energy & Environment, 1, 16-55 (2018).
28. Xiaokun Gu, Yujie Wei, Xiaobo Yin, Baowen Li and Ronggui Yang, Colloquium: Phononic thermal properties of two-dimensional materials, Reviews of Modern Physics, 90, 041002 (2018).
27. Zhenqian Pang, Xiaokun Gu, Yujie Wei and Ronggui Yang, Electronic bandstructure of carbon honeycombs, Materials Today Physics, 5, 72 (2018).
26. Xin Qian, Puqing Jiang, Peng Yu, Xiaokun Gu, Zheng Liu and Ronggui Yang, Anisotropic thermal transport in van der Waals layered alloys WSe2(1-x)Te2x, Applied Physics Letters, 112, 241901 (2018).
25. Xiaokun Gu and C. Y. Zhao, Thermal conductivity of hexagonal Si, Ge, and Si1-xGex alloys from first-principles, Journal of Applied Physics, 123, 185104 (2018).
24. Xiaokun Gu and Ronggui Yang, Phonon transport and thermal conductivity in 2D materials, Annual Review of Heat Transfer, 19, 1-65 (2017).
23. Xin Qian, Xiaokun Gu and Ronggui Yang, Thermal conductivity modeling of hybrid organic-inorganic crystals and superlattices, Nano Energy, 41, 394 (2017).
22. Han Xie, Xiaokun Gu and Hua Bao, Effect of the accuracy of interatomic force constants on the prediction of lattice thermal conductivity, Computational Materials Science, 138, 368 (2017).
21. Puqing Jiang, Xin Qian, Xiaokun Gu and Ronggui Yang, Probing anisotropic thermal conductivity of transition metal dichalcogenides MX2 (M = Mo, W and X = S, Se) using time-domain thermoreflectance, Advanced Materials, 17, 1701068 (2017).
20. Xiaokun Gu,# Zhenqian Pang,# Yujie Wei and Ronggui Yang, On the influence of junction structures on the mechanical and thermal properties of carbon honeycombs, Carbon, 119, 278 (2017).
19. Zhenqian Pang,# Xiaokun Gu,# Yujie Wei，Ronggui Yang and Mildred S. Dresselhaus, Bottom-up design of three-dimensional carbon-honeycomb with superb specific strength and high thermal conductivity, Nano Letters, 17, 179 (2017).
18. Bo Sun, Xiaokun Gu, Qingsheng Zeng, Xi Huang, Zheng Liu, Ronggui Yang and Yee Kan Koh, Temperature dependence of anisotropic thermal conductivity tensor of bulk black phosphorus, Advanced Materials, 29, 1603297 (2017).
17. Xin Qian, Xiaokun Gu and Ronggui Yang, Anisotropic tuning on graphite thermal conductivity by lithium intercalation, The Journal of Physical Chemistry Letters, 7, 4744 (2016).
16. Dongliang Zhao, Xin Qian, Xiaokun Gu, Saad Ayub Jajja and Ronggui Yang, Measurement techniques for thermal conductivity and interfacial thermal conductance of bulk and thin film materials (review article), ASME Journal of Electronic Packaging, 138, 040802 (2016).
15. Xiaokun Gu and Ronggui Yang, Phonon transport in two-dimensional Mo1-xWxS2 alloy embedded with nanodomains, Physical Review B, 94, 075308 (2016).
14. Jie Zhu, Haechan Park, Jun-Yang Chen, Xiaokun Gu, Hu Zhang, Sreejith Karthikeyan, Nathaniel Wendel, Stephen A. Campbell, Matthew Dawber, Xu Du, Mo Li, Jian-Ping Wang, Ronggui Yang and Xiaojia Wang, Revealing the Anisotropic Thermal conductivity of black phosphorus using the time-resolved magneto-optical Kerr effect, Advanced Electronic Materials, 2, 1600040 (2016).
13. Xiaokun Gu, Baowen Li and Ronggui Yang, Layer thickness-dependent phonon properties and thermal conductivity in MoS2, Journal of Applied Physics, 119, 085106 (2016).
12. Xin Qian, Xiaokun Gu, and Ronggui Yang, Lattice Thermal conductivity of organic-inorganic hybrid perovskite CH3NH3PbI3, Applied Physics Letters, 108, 063902 (2016).
11. Xin Qian, Xiaokun Gu and Ronggui Yang, Anisotropic thermal transport in organic-inorganic hybrid crytal beta-ZnTe(en)0.5, Journal of Physical Chemistry C, 119, 28300 (2015).
10. Chunlei Wan, Yumi Kodama, Mami Kondo, Ryo Sasai, Xin Qian, Xiaokun Gu, Kenji Koga, Kazuhisa Yabuki, Ronggui Yang and Kunihito Koumoto, Dielectric mismatch mediates carrier mobility in organic-intercalated layered TiS2, Nano Letters, 15, 6302 (2015).
9. Xiaokun Gu, Xiaobo Li and Ronggui Yang, Phonon transmission across Mg2Si/Mg2Si1-xSnx interface: A first-principles-based atomistic Green’s function study, Physical Review B, 91, 205313 (2015).
8. Chunlei Wan, Xiaokun Gu, Feng Dang, Tomohiro Itoh, Yifeng Wang, Hitoshi Sasaki, Mami. Kondou, Kenji Koga, Kazuhisa Yabuki, G. Jeffrey Snyder, Ronggui Yang, and Kunihito Koumoto, N-type high ZT flexible thermoelectric materials by organic intercalation of two-dimensional transition metal dichalcogenide TiS2, Nature Materials, 14, 622 (2015).
7. Kathleen Hoogeboom-Pot, Jorge N. Hernandez-Charpak, Xiaokun Gu, Travis Frazer, Erik Anderson, Weilun Chao, Ronggui Yang, Margaret M. Murnane, Henry C. Kapteyn and Damiano Nardi, A new regime of nanoscale thermal transport: collective diffusion increases dissipation efficiency, Proceedings of the National Academy of Sciences, 112, 4846 (2015).
6. Xiaokun Gu and Ronggui Yang, First-principles prediction of phononic thermal conductivity of silicene: a comparison with graphene, Journal of Applied Physics, 117, 025102 (2015).
5. Xiaokun Gu and Ronggui Yang, Phonon transport in single-layer transition-metal dichalcogenides: a first-principles study, Applied Physics Letters, 105, 131903 (2014).
4. Baolin Wang, Jiangtao Wu, Xiaokun Gu, Hanqing Yin, Yujie Wei, Ronggui Yang and Mildred Dresselhaus, Stable planar single-layer hexagonal silicene under tensile strain and its anomalous Poisson’s ratio, Applied Physics Letters, 104, 081902 (2014).
3. Jun Liu, Jie Zhu, Miao Tian, Xiaokun Gu, Aaron Schmidt and Ronggui Yang, Simultaneous measurement of thermal conductivity and heat capacity of bulk and thin film materials using frequency-dependent transient thermoreflectance method, Review of Scientific Instruments, 84, 034902 (2013).
2. Xiaokun Gu and Min Chen, Shape dependence of slip length on patterned hydrophobic surfaces, Applied Physics Letters, 99, 063101 (2011).
1. Xiao-Kun Gu and Bing-Yang Cao, Thermal conductivity of dielectric nanowires with different cross-section shapes, Chinese Physics, 16, 3777 (2007).

Heat Transfer (undergraduate)
Smart Energy and Energy Internet (undergraduate)
Advanced Heat Transfer (graduate)
Microscale Flow and Heat Transfer (graduate)

Journal reviewer for Nano Letters, European Journal of Physics B, Computational Condensed Matter, Journal of Physical Chemistry, Scientific Reports.

12/2016 Outstanding Dissertation Award, College of Engineering and Applied Sciences, University of Colorado at Boulder.
06/2015-12/2016 Teets Family Endowed Doctoral Fellowship, University of Colorado at Boulder.
05/2015 Student of the Month (May 2015), Department of Mechanical Engineering, University of Colorado at Boulder.
11/2012 Second Prize, NSF CMMI/CBET Student Poster Competition, ASME IMECE 2012 in Houston.