Journal Papers:

(* denotes the corresponding author)


[42] (Review) Hua Bao*, Jie Chen*, Xiaokun Gu*, Bingyang Cao*, A Review of Simulation Methods for Micro/Nanoscale Heat Conduction, ES Energy & Environment, 1, 16-55, 2018 (link)

[28] (Review) Cheng Shao, Xiaoxiang Yu, Nuo Yang, Yanan Yue, and Hua Bao*, A review of thermal transport in low-dimensional materials under external perturbation: effect of strain, substrate, and clustering, Nanoscale and Microscale Thermophysical Engineering, 21, 1-36, 2017 (link)


[78] Ying Lin, Qi Kang, Han Wei, Hua Bao, Pingkai Jiang, Yiu-Wing Mai, Xingyi Huang*, Spider Web-Inspired Graphene Skeleton-Based High Thermal Conductivity Phase Change Nanocomposites for Battery Thermal Management. Nano-micro letters, 13, 1-14 2021 (link)

[77] Xiao Luo, Jincheng Shi, Changying Zhao, Zhouyang Luo*, Xiaokun Gu*, Hua Bao*, The energy efficiency of interfacial solar desalination, Applied Energy, 302, 117581, 2021 (link)

[76] Yisu Xu, Zhifu Qi, Zhouyang Luo, Zhen Shen, Chenxi Li, Guo Chen, Wenyi Cai, Hua Bao, Chang-Ching Tu*, Heat-concentrating solar steam generation and salt extraction based on water-repellent germanium nanoparticles-coated oxidized copper foams, Solar Energy Materials and Solar Cells, 230, 111191, 2021 (link)

[75] Dezhao Wang, Han Wei, Ying Lin, Pingkai Jiang, Hua Bao*, Xingyi Huang*, Achieving ultrahigh thermal conductivity in Ag/MXene/epoxy nanocomposites via filler-filler interface engineering, Composites Science and Technology, 213: 108953 2021 (link)

[74] Huan Liu, Xin Qian, Hua Bao, Changying Zhao*, Xiaokun Gu*, High-temperature phonon transport properties of SnSe from machine-learning interatomic potential, Journal of Physics: Condensed Matter, 33, 405401 2021 (link)

[73] Yue Hu, Shouhang Li, Hua Bao, First-principles based analysis of thermal transport in metallic nanostructures: Size effect and Wiedemann-Franz law, Physical Review B, 103, 104301, 2021 (link)

[72] Mengqi Liu, Changying Zhao*, Hua Bao, Transverse Kerker scattering governed by two nondegenerate electric dipoles and its application in arbitrary beam steering, Journal of Quantitative Spectroscopy and Radiative Transfer,  262, 107514, 2021 (link)

[71] Jincheng Shi, Xiao Luo, Zhejun Liu, Junjie Fan, Zhouyang Luo, Changying Zhao, Xiaokun Gu, Hua Bao,  Efficient and antifouling interfacial solar desalination guided by a transient salt capacitance model, Cell Reports Physical Science, 2, 100330. 2021 (link)

[70] Lan Dong, Xiangshui Wu, Yue Hu, Xiangfan Xu*, Hua Bao*, Suppressed thermal conductivity in polycrystalline gold nanofilm: effect of grain boundary and substrate, Chinese Physics Letters, 38, 27202, 2021 (link)

[69] Thermal transport by electrons and phonons in PdTe2: an ab initio study, Physical Chemistry Chemical Physics, 23, 5956-5962, 2021 (link)


[68] Shouhang Li, Zhen Tong, Xinyu Zhang, Hua Bao*, Thermal conductivity and Lorenz ratio of metals at intermediate temperatures with mode-level first-principles analysis, Physical Review B, 102, 174306, 2020 (link)

[67] Xingyi Huang*, Chunyi Zhi, Ying Lin, Hua Bao, Guangning Wu, Pingkai Jiang*, Yiu-Wing Mai*, Thermal conductivity of graphene-based polymer nanocomposites,Materials Science and Engineering: R: Reports, 142, 100577, 2020 (link)

[66] Shouhang Li, Ao Wang, Yue Hu, Xiaokun Gu, Zhen Tong, Hua Bao*,Anomalous thermal transport in metallic transition-metal nitrides originated from strong electron-phonon interactions, Materials Today Physics, 100256, 2020 (link)

[65]  Chenyang Liu, Junjie, Fan, Hua, Bao*, Hydrophilic radiative cooler for direct water condensation in humid weather, Solar Energy Materials and Solar Cells, 216, 110700, 2020 (link)

[64] Han Wei, Hua Bao*, Xiulin Ruan*,Machine learning prediction of thermal transport in porous media with physics-based descriptors,International Journal of Heat and Mass Transfer, 160, 120176,2020 (link)

[63] Xiaokun Gu#*, Shouhang Li#, 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 (link)

[62] Chao Song#, Shouhang Li#, Hua Bao*, and Jaehyung Ju*, Design of thermal diodes using asymmetric thermal deformation of a Kirigami structure, Materials & Design, 193, 108734, 2020 (link)

[61] Jiahao Yan#, Han Wei#, Han Xie, Xiaokun Gu, Hua Bao*, Seeking for low thermal conductivity atomic configurations in SiGe alloys with Bayesian Optimization, ES Energy & Environment, 8, 56-64, 2020 (link)

[60] Yue Hu#, Tianli Feng#, Xiaokun Gu, Zheyong Fan, Xuefeng Wang, Mark Lundstrom, Som S. Shretha, Hua Bao*, Unification of nonequilibrium molecular dynamics and the mode-resolved phonon Boltzmann equation for thermal transport simulations, Physical Review B, 101, 155308, 2020 (link

[59]Han Wei, Hua Bao*, Xiulin Ruan*,Genetic algorithm-driven discovery of unexpected thermal conductivity enhancement by disorder. Nano Energy, 71, 104619, 2020 (link

[58]Zhen Tong, Xiaolong Yang, Tianli Feng, Hua Bao*, Xiulin Ruan*,First-principles predictions of temperature-dependent infrared dielectric function of polar materials by including four-phonon scattering and phonon frequency shift, Physical Review B 101 (12), 125416, 2020 (link


[57] Zhen Li, Shiyun Xiong*, Charles Sievers, Yue Hu, Zheyong Fan*, Ning Wei, Hua Bao*, Shunda Chen, Davide Donadio*, and Tapio Ala-Nissila, Influence of Thermostatting on Nonequilibrium Molecular Dynamics Simulations of Heat Conduction in Solids, Journal of Chemical Physics,151,234105, 2019 (link)

[56] Qingyuan Rong, Han Wei, Xingyi Huang, Hua Bao*, Predicting the effective thermal conductivity of composites from cross sections images using deep learning methods , Composites Science and Technology, 184, 107861, 2019 (link)

[55] Si Wu , Tingxian Li*, Zhen Tong, Jingwei Chao,Tianyao Zhai, Jiaxing Xu, Taisen Yan, Minqiang Wu, Zhenyuan Xu, Hua Bao, Tao Deng, Ruzhu Wang*, High-Performance Thermally Conductive  Phase Change Composites by Large-Size Oriented Graphite Sheets for Scalable Thermal Energy Harvesting, Advanced Materials, 31, 1905099, 2019 (link)

[54] Zhen Tong, Shouhang Li, Xiulin Ruan, Hua Bao*, Comprehensive first-principles analysis of phonon thermal conductivity and electron-phonon coupling in different metals, Physical Review B, 100, 144306, 2019 (link)

[53] Jin Chen, Han Wei, Hua Bao, Pingkai Jiang, and Xingyi Huang*,  Millefeuille-Inspired Thermally Conductive Polymer Nanocomposites with Overlapping BN Nanosheets for Thermal Management Applications, ACS Applied Materials & Interfaces, 11, 31402-3141, 2019 (link)

[52] Xiaokun Gu, Zheyong Fan, Hua Bao, C. Y. Zhao*, Revisiting phonon-phonon scattering in single-layer graphene, Physical Review B, 100, 064306, 2019 (link)

[51] (Invited Paper) Shouhang Li, Zhen Tong, Hua Bao*, Resolving different scattering effects on the thermal and electrical transport in doped SnSe, Journal of Applied Physics, 126 (2), 025111, 2019 (Editor’s pick) (link

[50] Han Xie, Jiahao Yan, Xiaokun Gu*, Hua Bao*, A scattering rate model for accelerated evaluation of lattice thermal conductivity bypassing anharmonic force constants, Journal of Applied Physics, 125, 205104, 2019 (link) (Editor’s pick)

[49]Hyeonu Heo  Shouhang Li  Hua Bao*, and Jaehyung Ju*, A Passive Thermal Switch with Kirigami‐Inspired Mesostructures, Advanced Engineering Materials, 21(6): 1900225, 2019 (link)

[48] Saeid Zahiri, Zhan Xu, Yue Hu, Hua Bao*, and YongxingShen*, A semi-Lagrangian method to solve the nongray phonon Boltzmann transport equation, International Journal of Heat and Mass Transfer, 138, 267-276, 2019 (link)

[47] Peng Tao*,  Chao Chang,  Zhen Tong,  Hua Bao,  Chengyi Song,  Jianbo Wu,  Wen Shang  and  Tao Deng*, Magnetically-accelerated large-capacity solar-thermal energy storage within high-temperature phase-change materials, Energy Environ. Sci. 12, 1613-1621, 2019 (link

[46] Chenyang Liu, Yizhou Wu, Boxiang Wang, C. Y. Zhao, Hua Bao*, Effect of atmospheric water vapor on radiative cooling performance of different surfaces, Solar Energy, 183, 218-225, 2019 (link)

[45] Jianshu Gao, Chuizhou Meng, Danmei Xie*, Chenyang Liu, Hua Bao*, Bo Yang, Maodong Li, Yanan Yue*, Temperature dependent thermal transport in graphene paper above room temperature, Applied Thermal Engineering, 150, 1252-1259, 2019 (link)

[44] Tao Ouyang*, Qingyi Liu, Mingxing Chen, Chao Tang, Jin Li, Chunxiao Zhang, Chaoyu He, Hua Bao*, Jianxin Zhong and Ming Hu*, Doping Induced Abnormal Contraction and Significant Reduction of Lattice Thermal Conductivity of Open Framework Si24, ES Energy & Environment3, 88–95, 2019 (link)

[43] Xingyan Zhao, Jiahao Yan, Hua Bao, and Yaping Dan, Single silicon nanowires as inherent heaters and thermometers for thermal conductivity measurements, AIP Advances, 9, 015107 (link)


[42] (Invited Review) Hua Bao*, Jie Chen*, Xiaokun Gu*, Bingyang Cao*, A Review of Simulation Methods for Micro/Nanoscale Heat Conduction, ES Energy & Environment, 1, 16-55, 2018 (link)

[41] Cheng Shao, Qingyuan Rong, Nianbei Li, and Hua Bao*, Understanding the mechanism of diffuse phonon scattering at disordered surfaces by atomistic wave-packet investigation, Physical Review B, 98, 155418, 2018 (link)

[40] Han Wei, Shuaishuai Zhao, Qingyuan Rong, and Hua Bao*, Predicting the effective thermal conductivities of composite materials and porous media by machine learning methods, International Journal of Heat and Mass Transfer, 127, 908-916, 2018 (link)

[39] Shouhang Li, Xiaoxiang Yu, Hua Bao*, and Nuo Yang*, High Thermal Conductivity of Bulk Epoxy Resin by Bottom-Up Parallel-Linking and Strain: A Molecular Dynamics Study, Journal of Physical Chemistry C, 22, 13140–13147, 2018 (link)

[38] (Invited Paper) Saeid Zahiri, Jiaqi Zuo, Yongxing Shen*, Hua Bao*, Numerical investigation of ballistic-diffusive heat transfer through a constriction with the Boltzmann transport equation, Applied Thermal Engineering, 141, 126–133, 2018

[37] Xiaoyuan Ying, Fangming Ye, Ruitao Liu, and Hua Bao*, Design and optimization of thermoelectric cooling system under natural convection condition, Journal of Thermal Science and Engineering Applications,10, 051008,2018 (link)

[36] Zhen Tong, Linhua Liu, Liangsheng Li* and Hua Bao*, Temperature-dependent infrared optical properties of 3C-, 4H- and 6H-SiC, Physica B, 537, 194-201, 2018 (link)

[35] Xing Fang, C. Y. Zhao* and Hua Bao, Design and analysis of Salisbury screens and Jaumann absorbers for solar radiation absorption, Frontiers in Energy, 12,158-168, 2018 (link)

[34] Zhen Tong and Hua Bao*, Decompose the electron and phonon thermal transport of intermetallic compounds NiAl and Ni3Al by first-principles calculations, International Journal of Heat and Mass Transfer, 117, 972-977, 2018 (link)

[33] Shuaishuai Zhao, Cheng Shao, Saeid Zahiri, Changying Zhao, Hua Bao*, Thermal Transport in Nanoporous Yttria-Stabilized Zirconia by Molecular Dynamics Simulation, Journal of Shanghai Jiao Tong University (JI special issue) 上海交通大学学报密西根学院特刊, 23, 38–44, 2018. (link)


[32] Zhongyong Wang, Zhen Tong, Qinxian Ye, Hang Hu, Xiao Nie, Chen Yan, Wen Shang, Chengyi Song, Jianbo Wu, Jun Wang, Hua Bao*, Peng Tao*, Tao Deng*, Dynamic tuning of optical absorbers for accelerated solar-thermal energy storage, Nature Communications, 8, 1478, 2017 (link)

(Click here to see the News, 请点击此处查看相关报导)

[31] Cheng Shao, Qingyuan Rong, Ming Hu, and Hua Bao*, Probing phonon-surface interaction by wave-packet simulation: Effect of roughness and morphology, Journal of Applied Physics, 122, 155104, 2017. (link)

[30] Han Xie, Xiaokun Gu, Hua Bao*, Effect of the accuracy of interatomic force constants on the prediction of lattice thermal conductivity, Computational Materials Science, 138, 368-376, 2017 (link) (Editor’s Choice)

[29] Hua Bao*, Chen Yan, Boxiang Wang, Xing Fang, C. Y. Zhao, Xiulin Ruan, Double-layer nanoparticle-based coatings for efficient terrestrial radiative cooling, Solar Energy Materials and Solar Cells, 168, 78-84, 2017 (link)

(China Patent, 中国发明专利,ZL201510846914.4, 一种辐射制冷双层纳米涂层及其制备方法)

[28] (Topical Review) Cheng Shao, Xiaoxiang Yu, Nuo Yang, Yanan Yue, and Hua Bao*, A review of thermal transport in low-dimensional materials under external perturbation: effect of strain, substrate, and clustering, Nanoscale and Microscale Thermophysical Engineering, 21, 1-36, 2017 (link)

[27] Qingyuan Rong, Cheng Shao, and Hua Bao*, Molecular dynamics study of the interfacial thermal conductance of multi-walled carbon nanotubes and van der Waals force induced deformation, Journal of Applied Physics, 121, 054302, 2017 (link)


[26] Saeid Zahiri, Cheng Shao, Yongxing Shen*, Hua Bao*, Collocation Meshfree Method to Solve the Gray Phonon Boltzmann Transport Equation, Numerical Heat Transfer, Part B: Fundamentals, 70, 459–471, 2016. (link)

[25] Cheng Shao and Hua Bao*, Thermal transport in bismuth telluride quintuple layer: mode-resolved phonon properties and substrate effects, Scientific Reports, 6, 27492, 2016 (link)

[24] Zhen Tong, Meng Liu, and Hua Bao*, A numerical investigation on the heat conduction in high filler loading particulate composites, International Journal of Heat and Mass Transfer, 100, 355-361, 2016 (PDF)

[23] A.K. Vallabhaneni, D. Singh, H. Bao, J.Y. Murthy, and X.L. Ruan*, Reliability of Raman measurements of thermal conductivity of single-layer graphene due to selective electron-phonon coupling, Physical Review B, 93, 125432, 2016 (link)

[22] Han Xie, Tao Ouyang, Éric Germaneau, Guangzhao Qin, Ming Hu* and Hua Bao*, Large Tunability of Lattice Thermal Conductivity of Monolayer Silicene via Mechanical Strain, Physical Review B, 93, 075404, 2016 (link)

[21] Hua Bao* and Xiulin Ruan*, Absorption Spectra and Electron-Vibration Coupling of Ti:sapphire from First-Principles, ASME Journal of Heat Transfer, 138, 042702, 2016 (link)


[20] Jingchao Zhang, Yang Hong, Zhen Tong, Zhihuai Xiao*, Hua Bao and Yanan Yue*, Molecular Dynamics Study of Interfacial Thermal Transport between Silicene and Substrate, Physical Chemistry Chemical Physics, 17, 23704, 2015 (link) (Selected as the backcover article of the issue.)

[19] Xiaoliang Zhang, Hua Bao*, Ming Hu*, “Bilateral Substrate Effect on the Thermal Conductivity of Two-dimensional Silicon “, Nanoscale, 7, 6014-6022, 2015 (link).

[18] Cheng Shao and Hua Bao*, “A Molecular Dynamics Investigation of Heat Transfer across a Disordered Thin Film”, International Journal of Heat and Mass Transfer, 85, 33-40, 2015 (link)

[17] X. Fang, M. Lou, H. Bao*, C. Zhao*, “Thin films with disordered nanohole patterns for solar radiation absorbers”,  Journal of Quantitative Spectroscopy and Radiative Transfer, 158, 145–153, 2015 (link)

[16] Hua Bao*, Anurag Kumar, Yuannan Cai, Yuzhong Ji, Timothy S. Fisher, Xiulin Ruan*,”Optical Properties of Thin Graphitic Nanopetal Arrays”,  Journal of Quantitative Spectroscopy and Radiative Transfer, 158, 84-90, 2015 (link)


[15] Han Xie, Ming Hu*, Hua Bao*, “Thermal conductivity of silicene from first-principles”, Applied Physics Letters 104, 131906, 2014 (link)

[14] Xiaoliang Zhang, Han Xie, Ming Hu*, Hua Bao*, Shengying Yue, Guangzhao Qin,and Gang Su, “Thermal conductivity of silicene calculated using an optimized Stillinger-Weber potential”, Physical Review B, 89, 054310, 2014 (link)

[13] Hua Bao*, Cheng Shao, Shirui Luo, and Ming Hu*, “Enhancement of interfacial thermal transport by carbon nanotube-graphene junction”, Journal of Applied Physics, 115, 053524, 2014 (link)

[12] X. Fang, CY Zhao*, H. Bao “Radiative behaviors of crystalline silicon nanowire and nanohole arrays for photovoltaic applications”,  Journal of Quantitative Spectroscopy and Radiative Transfer,133, 579-588, 2014 (link)

[11] Hua Bao*, “Prediction of Lattice Thermal Conductivity of Solid Argon from Anharmonic Lattice Dynamics Method”, Acta Physica Sinica (物理学报, in Chinese), 62, 186302, 2013 (link)

[10] H. Bao, B. Duvvuri, M.H. Lou, and X.L. Ruan*, “Effects of Randomness and Inclination on the Optical Properties of Multi-walled Carbon Nanotube Arrays”,  Journal of Quantitative Spectroscopy and Radiative Transfer , 132, 22-27, 2014 (link)

Before 2012

[9] Hua Bao, Weixia Zhang, Liangliang Chen, Haoxiang Huang, Chen Yang, and Xiulin Ruan*, “An Investigation of the Optical Properties of Disordered Silicon Nanowire Mats”, Journal of Applied Physics, 112124301,2012 (link).

[8] H. Bao*, B. Qiu, Y. Zhang, and X.L. Ruan*, “A first-principles molecular dynamics approach for predicting optical phonon lifetimes and far-infrared reflectance of polar materials”, Journal of Quantitative Spectroscopy and Radiative Transfer, 113, 1683-1688, 2012. (link)

[7] B. Qiu, H. Bao, G.Q. Zhang, Y. Wu and X.L. Ruan*, Molecular Dynamics Simulations of Lattice Thermal Conductivity and Spectral Phonon Mean Free Path of PbTe: Bulk and Nanostructures, Computational Materials Science, 53, 278-285, 2012. (link)

[6] L.L. Chen, H. Bao, T.Z. Tan, O.L. Prezhdo, and X.L. Ruan*, Shape and Temperature Dependence of Hot Carrier Relaxation Dynamics in Spherical and Elongated CdSe Quantum Dots, Journal of Physical Chemistry C 115, 11400–11406, 2011 (link).

[5] Hua Bao and Xiulin Ruan*, Enhanced optical absorption in disordered vertical silicon nanowire arrays for photovoltaic applications, Optics Letters, 35, 3378, 2010 (link).

[4] Hua Bao, Xiulin Ruan*, and Timothy S. Fisher, Optical properties of ordered vertical arrays of multi-walled carbon nanotubes from FDTD simulations, Optics Express, 18, 6347, 2010 (link)

[3] H. Bao and X. Ruan*, Ab initio calculations of thermal radiative properties: the semiconductor GaAs, International Journal of Heat and Mass Transfer, 53, 1308-1312, 2010 (link)

[2] Hua Bao, Bradley F. Habenicht, Oleg V. Prezhdo, and Xiulin Ruan*, Temperature dependence of hot carrier relaxation in a PbSe nanocrystal: an ab initio study, Physical Review B 79,235306-1-7, 2009 (link)

[1] H. Bao, X.L. Ruan*, and M. Kaviany, Theory of the broadening of vibrational spectra induced by lowered symmetry in yttria nanostructures, Physical Review B 78, 125417-1-7, 2008 (selected as Virtual Journal of Nanoscale Science & Technology, volume 18, issue 14) (link)