• Ultra-high-temperature thermal transport, hypersonic materials, thermal barrier coatings
  • Ultra-high or low thermal conductivity materials, semiconductors, interfacial thermal transport across solid heterostructures, thermal management of power electronics
  • Building energy efficiency, thermal insulation materials, building envelop air leakage detection, thermal energy storage
  • Quantum materials, lithium-ion materials, heat in quantum computing, 2D/3D integration
  • Thermoelectric energy harvesting



  • Machine learning/artificial intelligence
  • Density functional theory (DFT) packages: (phase stability, phase transition/ transformation, mechanical/ electrical/ thermodynamical/ thermal/ thermoelectical properties, atomic vibration, ion migration, ab-initio molecular dynamics (AIMD)) -- VASP, Abinit, ELK, Quantum Espresso
  • Classical molecular dynamics (MD) simulations, e.g., LAMMPS
  • Tight-binding molecular dynamics (TBMD) -- DFTB
  • Harmonic lattice dynamics (LD) calculations, e.g., (our own code, GULP, Phonopy)
  • Phonon normal mode analysis (NMA), i.e., spectral energy density (SED) analysis (our own code & my tool)
  • First principles calculations of three- and four-phonon scattering rates (our own developed method & code, Thirdorder, ShengBTE)
  • Spectral phonon temperature (SPT) method (our own developed method & code)
  • Exact solution to linearized Boltzmann transport equation (BTE) including three- and four-phonon scattering (our own developed method & code)
  • Finite difference and finite volume methods (FDM, FVM) in heat, mass, and momentum transfer (our own code)
  • Gray BTE -- FVM solver


  • Speed Mixer
  • Laser Flash Thermal Conductivity measurement (0-1600 C)
  • Electron microscopy (TEM, SEM, STEM)
  • Fourier-transform infrared spectroscopy (FTIR)
  • Spark plasma sintering (SPS)


  • Ultra-high thermal conductivity materials
    • Diamond, BAs, c-SiC, BP, c-BN, BeO, theta-TaN, etc.
  • Semiconductors
    • C, Si, Ge, SiC, BN, BP, BAs, AlN, AlP, AlAs, AlSb, GaN, GaP, GaAs, Ga2O3, Al2O3, CdTe, etc. impurity, defects, alloy, nanostructures (nanowires, nanomeshes, superlattices, etc.)
  • Ultra-high temperature materials, complex oxides, thin films, surfaces, heterostructures
    • HfB2, ZrB2, HfC, ZrC, HfN, ZrN, A2B2O7 (La2Zr2O7), XO2 (ZrO2, UO2), LaCoO3, LaxSr1-xCoO3-d, SrTiO3, LaxSr1-xMnO3, RuO2, CrO2, PdO2, ReO2, RhO2, OSO2, IrO2, etc.
  • Thermoelectric materials & nanostructures
    • SnSe, GeTe, SnS, PbS, PbTe, Bi2Te3, Sb2Te3, Bi2Se3, Bi2S3, PbTe-Bi2Te3, PbTe-Bi2-xSbxTe3, Bi2Te3-xSex, Bi13S18I2 heterostructures & nanocomposites
    • Cage-structure materials: skutterudites, clathrates
  • Emerging 1D/2D layered materials
    • III, IV, V groups: Graphene, boron nitride, carbon nanotube (CNT), black phosphorus, phosphorene, silicene, germanene, borophene, etc.
    • Transition-metal chalcogenide (MoS2, MoSe2, VS2, VSe2, WS2, WSe2, PdSe2, ZrTe5, etc.)
    • Their nanostructures: graphene nanomesh & nanoribbon, graphene/substrate & sandwich, graphene/BN superlattice & heterostructure, etc.
  • Lithium ion related
    • Batteries: LiCoO2, LiFePO4, Li10GeP2S12, LiNiO2, MgV2O5, CaV2O5, LiNbO2, memristors
  • Molecules, amorphous, organic materials
    • polymers (polyethylene, polystyrene, polypropylene, EVOH, etc.), SiO2

1. Phonon and thermal transport in semiconductors:

  • H. Zhou, T. Feng, Theoretical upper limits of the thermal conductivity of Si3N4, Appl. Phys. Lett., in review.
  • Z. Cheng, J. Liang, K. Kawamura, H. Zhou, H. Asamura, H. Uratani, J. Tiwari, S. Graham, Y. Ohno, Y. Nagai, T. Feng, N. Shigekawa*, D. G. Cahill*, High Thermal Conductivity in Wafer-Scale Cubic Silicon Carbide Crystals, Nat. Comm. 13, 7201 (2022). [Link] [PDF_w_SI]
  • P. R. Chowdhury, T. Feng, Xiulin Ruan*, “Development of interatomic potentials for the complex binary compound Sb2Te3 and the prediction of thermal conductivity”, Phys. Rev. B 99, 155202 (2019). [Link] [PDF]
  • Z. Cheng, J. Liang, K. Kawamura, H. Zhou, H. Asamura, H. Uratani, J. Tiwari, S. Graham, Y. Ohno, Y. Nagai, T. Feng, N. Shigekawa*, D. G. Cahill*, High Thermal Conductivity in Wafer-Scale Cubic Silicon Carbide Crystals, Nat. Comm. 13, 7201 (2022). [Link] [PDF_w_SI]
  • X. Yang, T. Feng, J. Li, X. Ruan*, “Stronger role of four-phonon scattering than three-phonon scattering in thermal conductivity of III-V semiconductors at room temperature”, Phys. Rev. B 100, 245203, (2019). [Link] [PDF]
  • X. Yang#, T. Feng#, J. S. Kang, Y. Hu, J. Li, X. Ruan*, Observation of strong higher-order lattice anharmonicity in Raman and infrared response, Phys. Rev. B 101, 161202(R) (2020). [Link] [PDF_w_SI] (# these authors contributed equally)
  • T. Feng*, X. Yang, X. Ruan*, “Phonon anharmonic frequency shift induced by four-phonon scattering calculated from first principles”, J. Appl. Phys. 124, 145101 (2018). [Link] [PDF]
  • T. Feng, L. Lindsay, X. Ruan*, “Four-phonon scattering significantly reduces intrinsic thermal conductivity of solids”Phys. Rev. B: Rapid Commun. 96 (16), 161201 (2017). [Link] [PDF+SI] (Highlighted by several academic news, Intensively cited by three Science papers: see our News)
  • T. Feng, B. Qiu, X. Ruan*, “Anharmonicity and necessity of phonon eigenvectors in the phonon normal mode analysis”J. Appl. Phys. 117, 195102 (2015). [Link] [PDF]
  • T. Feng, X. Ruan*, “Quantum mechanical prediction of four-phonon scattering rates and reduced thermal conductivity of solids”Phys. Rev. B 93, 045202 (2016). [Link] [PDF]
  • T. Feng, B. Qiu, X. Ruan*, “Coupling between phonon-phonon and phonon-impurity scattering: A critical revisit of the spectral Matthiessen’s rule”Phys. Rev. B 92, 235206 (2015). [Link] [PDF]
  • T. Feng, X. Ruan*, “Prediction of spectral phonon mean free path and thermal conductivity with applications to thermoelectrics and thermal management: a review”, J. Nanomater. 2014, 206370 (2014). [Link] [PDF]

2. Thermal transport simulations across interfaces:

  • R. Xie, J. Tiwari, T. Feng*, Impacts of various interfacial nanostructures on spectral phonon thermal boundary conductance, J. Appl. Phys. 132, 115108 (2022). [Link] [PDF]
  • P. R. Chowdhury, J. Shi, T. Feng, X. Ruan, “Prediction of Bi2Te3/Sb2Te3 interfacial conductance and superlattice thermal conductivity using molecular dynamics simulations”, ACS Appl. Mater. & Interfaces, 10.1021/acsami.0c17851 (2021). [Link] [PDF]
  • P. R. Chowdhury, C. Reynolds, A. Garrett, T. Feng, S. P. Adiga,* X. Ruan,* Machine learning maximized Anderson localization of phonons in aperiodic superlattices, Nano Energy 69, 104428 (2020). [Link] [PDF]
  • T. Feng, Y. Zhong, J. Shi, X. Ruan*, “Unexpected high inelastic phonon transport across solid-solid interface: Modal nonequilibrium molecular dynamics simulations and Landauer analysis”, Phys. Rev. B, 99, 045301 (2019). [Link] [PDF]
  • Z. Cheng, T. Bai, J. Shi, T. Feng, Y. Wang, C. Li, K. D. Hobart*, T. I. Feygelson, M. J. Tadjer, B. B. Pate, B. M. Foley, L. Yates, S. Pantelides, B. A. Cola, M. Goorsky, S. Graham*, “Tunable Thermal Energy Transport across Diamond Membranes and Diamond-Si Interfaces by Nanoscale Graphoepitaxy”, ACS Appl. Mater. & Interfaces, 11, 20, 18517-18527 (2019). [Link] [PDF+SI]
  • T. Feng, W. Yao, Z. Wang, J. Shi, C. Li, B. Cao, and X. Ruan*, “Spectral analysis of nonequilibrium molecular dynamics: spectral phonon temperature and local nonequilibrium in thin films and across interfaces”Phys. Rev. B 95, 195202 (2017). [Link] [PDF]

3. Thermal transport and diffusion in ultra-high temperature ceramics and complex oxides:

  • J. Tiwari, T. Feng, “Intrinsic thermal conductivity of ZrC from low to ultra-high temperatures: A critical revisit”, [Link]
  • Y. Zhang, W. M. Postiglione, R. Xie, C. Zhang, H. Zhou, V. Chaturvedi, K. Heltemes, H. Zhou, T. Feng, C. Leighton, and X. Wang, Wide-range continuous tuning of the thermal conductivity of La0.5Sr0.5CoO3-d films via room-temperature ion-gel gating, Nat. Comm. 2023, accepted. [Link]
  • X. Yang, J. Tiwari, T. Feng*, Reduced anharmonic phonon scattering cross-section slows the decrease of thermal conductivity with temperature, Materials Today Physics 24, 100689 (2022). [Link] [PDF] [SI]
  • Q. Guo, T. Feng, M.J. Lance, K.A. Unocic, S.T. Pantelides, E. Lara-Curzio*, “Evolution of the structure and chemical composition of the interface between multi-component silicate glasses and yttria-stabilized zirconia after 40,000-hour exposure in air at 800°C”, J. Eur. Ceram. Soc. 42, 1576 (2022) [Link] [PDF]
  • A. Kundu, X. Yang, J. Ma, T. Feng, J. Carrete, X. Ruan, G. K. H. Madsen, and W. Li, “Ultrahigh Thermal Conductivity of θ-Phase Tantalum Nitride”, Phys. Rev. Lett. 126, 115901 (2021). [Link] [PDF_w_SI]
  • Y. Luo, X. Yang, T. Feng, J. Wang, X. Ruan*, “Vibrational hierarchy leads to dual-phonon transport in low thermal conductivity crystals”, Nat. Commun. 11, 2554 (2020). [Link] [PDF]
  • X. Wu, J. Walter, T. Feng, J. Zhu, H. Zheng, J. F. Mitchell, N. Biškup, M. Varela, X. Ruan, C. Leighton, X. Wang*, “Glass-Like Through-Plane Thermal Conductivity Induced by Oxygen Vacancies in Nanoscale Epitaxial La0.5Sr0.5CoO3−δ“, Adv. Funct. Mater. 27, 1704233 (2017). [Link] [PDF+SI] (Selected as the front cover of Advanced Functional Materials, Vol 27, Iss 47, 2017.)

4. Nanoscale phonon Boltzmann transport equation:

  • J. Xu, Y. Hu, X. Ruan, X. Wang, T. Feng*, H. Bao*, “Nonequilibrium phonon transport induced by finite sizes: the effect of phonon-phonon coupling”, Phys. Rev. B, 104, 104310 (2021). [Link] [PDF]
  • Y. Hu#, T. Feng#, X. Gu, Z. Fan, X. Wang, M. Lundstrom, S. S. Shrestha, H. Bao*, “Unification of nonequilibrium molecular dynamics and the mode-resolved phonon Boltzmann equation for thermal transport simulations”, Phys. Rev. B, 101, 155308 (2020). [Link] [PDF] (# these authors contributed equally)
  • T. Feng, W. Yao, Z. Wang, J. Shi, C. Li, B. Cao, and X. Ruan*, “Spectral analysis of nonequilibrium molecular dynamics: spectral phonon temperature and local nonequilibrium in thin films and across interfaces”Phys. Rev. B 95, 195202 (2017). [Link] [PDF]
  • J. Kaiser*, T. Feng, J. Maassen, X. Wang, X. Ruan, M. Lundstrom, “Thermal Transport at the Nanoscale: A Fourier’s Law vs. Phonon Boltzmann Equation Study”J. Appl. Phys. 121, 044302 (2017). [Link] [PDF] [SI]

5. Structural, phonon, and electronic properties of 2D materials:

  • Z. Han, X. Yang, S. E. Sullivan, T. Feng, L. Shi, W. Li, X. Ruan, “Raman linewidth contributions from four-phonon and electron-phonon interactions in graphene”, Phys. Rev. Lett. 128, 045901 (2022). [Link] [PDF_w_SI]
  • Q.-Y. Li*, T. Feng, W. Okita, Y. Komori, H. Suzuki, T. Kato*, T. Kaneko, T. Ikuta, X. Ruan*, K. Takahashi, “Enhanced Thermoelectric Performance of As-Grown Suspended Graphene Nanoribbons”, ACS Nano 13, 8, 9182 (2019). [Link] [PDF]
  • A. Oyedele#, S. Yang#, T. Feng#, A. V. Haglund, Y. Gu, A. A. Puretzky, D. Briggs, C. M. Rouleau, M. F. Chisholm, R. R. Unocic, D. Mandrus, H. M. Meyer, S. T. Pantelides, D. B. Geohegan, K. Xiao*, “Defect-mediated phase transformation in anisotropic 2D PdSe2 crystals for seamless electrical contacts”, J. Am. Chem. Soc., 141, 22, 8928-8936 (2019). [Link] [PDF+SI] (# these authors contributed equally)
  • J. Idrobo*, A. Lupini*, T. Feng, R. Unocic, F. Walden, D. Gardiner, T. Lovejoy, N. Dellby, S. Pantelides, O. Krivanek, “Temperature Measurement by a Nanoscale Electron Probe using Energy Gain and Loss Spectroscopy”, Phys. Rev. Lett. 120, 095901 (2018). [Link] [PDF+SI] (Highlighted by several academic news: See our News)
  • T. Feng, X. Ruan*, “Four-phonon scattering reduces intrinsic thermal conductivity of graphene and the contributions from flexural phonons”, Phys. Rev. B 97, 045202 (2018). [Link] [PDF]
  • T. Feng, X. Ruan*, “Ultra-low thermal conductivity in graphene nanomesh”Carbon 101, 107-113 (2016). [Link] [PDF]
  • T. Feng, X. Ruan*, Z. Ye, B. Cao*, “Spectral phonon mean free path and thermal conductivity accumulation in defected graphene: The effects of defect type and concentration”Phys. Rev. B 91, 224301 (2015). [Link] [PDF]
  • Z. Ye, B. Cao*, W. Yao, T. Feng, X. Ruan*, “Spectral phonon thermal properties in graphene nanoribbons”Carbon 93, 915-923 (2015). [Link] [PDF]
  • Z. Wang, T. Feng, X. Ruan*, “Thermal conductivity and spectral phonon properties of freestanding and supported silicene”J. Appl. Phys. 117, 084317 (2015). [Link] [PDF]

6. First-principles prediction of radiative properties:


  • X. Yang, T. Feng, J. Li, X. Ruan*, Evidence of fifth- and higher-order phonon scattering entropy of zone-center optical phonons, Phys. Rev. B 105, 115205 (2022). [Link] [PDF_w_SI]
  • Z. Han, X. Yang, S. E. Sullivan, T. Feng, L. Shi, W. Li, X. Ruan, “Raman linewidth contributions from four-phonon and electron-phonon interactions in graphene”, Phys. Rev. Lett. 128, 045901 (2022). [Link] [PDF_w_SI]
  • X. Yang#, T. Feng#, J. S. Kang, Y. Hu, J. Li, X. Ruan*, Observation of strong higher-order lattice anharmonicity in Raman and infrared response, Phys. Rev. B 101, 161202(R) (2020). [Link] [PDF_w_SI] (# these authors contributed equally) (Selected as the Editors’ Suggestions of Physical Review B: Reported by news media. See our News)
  • Z. Tong, X. Yang, T. Feng, H. Bao, X. Ruan*, First-principles predictions of temperature-dependent infrared dielectric function of polar materials by including four-phonon scattering and phonon frequency shift, Phys. Rev. B 101, 125416 (2020). [Link] [PDF]
  • T. Feng*, X. Yang, X. Ruan*, “Phonon anharmonic frequency shift induced by four-phonon scattering calculated from first principles”, J. Appl. Phys. 124, 145101 (2018). [Link] [PDF]

7. Amorphous materials, polymers, gas-solid interactions:

  • Y. Zhang, M. Eslamisaray, T. Feng, U. Kortshagen, X. Wang*, “Observation of Suppressed Diffuson and Propagon Thermal Conductivity of Hydrogenated Amorphous Silicon Films”, Nanoscale Advances 4, 87 (2022) [Link] [PDF]
  • T. Feng*, A. Rai, D. Hun, S. S Shrestha*, “Molecular dynamics simulations of energy accommodation between gases and polymers for ultra-low thermal conductivity insulation”, Int. J. Heat Mass Tran. 164,120459 (2021). [Link] [PDF]
  • T. Feng*, J. He, A. Rai, D. Hun, J. Liu, S. S Shrestha*, “Size effects in the thermal conductivity of amorphous polymers”, Phys. Rev. Applied 14, 044023 (2020). [Link] [PDF_w_SI]
  • Z. Cheng, A. Weidenbach, T. Feng, M. B. Tellekamp, S. Howard, M. J. Wahila, B. Zivasatienraj, B. Foley, S. Pantelides, L. F.J. Piper, W. Doolittle, S. Graham*, “Diffuson-driven Ultralow Thermal Conductivity in Amorphous Nb2O5 Thin Films”, Phys. Rev. Materials 3, 025002 (2019). [Link] [PDF+SI]

8. Thermoelectrics:

  • X. Li, Y. Lou, K. Jin, L. Fu, P. Xu, Z. Shi, T. Feng, B. Xu, Realizing zT > 2 in environment-friendly monoclinic Cu2S – tetragonal Cu1.96S nano phase junctions, Angew. Chem. Int. Ed., 10.1002/anie.202212885, 2022. [Link][PDF_w_SI]
  • W. Zhang, Y. Lou, H. Dong, F. Wu, J. Tiwari, Z. Shi, T. Feng, S. T. Pantelides, B. Xu*, Phase-engineered high-entropy metastable FCC Cu2−yAgy(InxSn1−x)Se2S nanomaterials with high thermoelectric performance, Chem. Sci. 13, 10461 (2022). [Link] [PDF_w_SI]
  • K. Jin, J. Tiwari, T. Feng*, Y. Lou*, B. Xu*, Realizing high thermoelectric performance in eco-friendly Bi2S3 with nanopores and Cl-doping through shape-controlled nano precursors, Nano Energy 100, 107478, 2022. [Link] [PDF_w_SI]
  • Z. Zhu, J. Tiwari, T. Feng, Z. Shi, Y. Lou*, B. Xu*, “High thermoelectric properties with low thermal conductivity due to the porous structure induced by the dendritic branching in n-type PbS”, Nano Research 15, 4739 (2022). [Link] [PDF_w_SI]
  • M. Dargusch, X. Shi, X. Tran, T. Feng, F. Somidin, X. Tan, W. Liu, K. Jack, J. Venezuela, H. Maeno, T. Toriyama, S. Matsumura, S. T. Pantelides, Z. Chen*, “In-Situ Observation of the Continuous Phase Transition in Determining the High Thermoelectric Performance of Polycrystalline Sn0.98Se'”, J. Phys. Chem. Lett., 10, 6512-6517 (2019). [Link] [PDF]
  • M. Jin*, X. Shi, T. Feng, W. Liu, H. Feng, S. T. Pantelides, J. Jiang, Y. Chen, Y. Du, J. Zou*, Z. Chen*, “Super Large Sn1-xSe Single Crystals with Excellent Thermoelectric Performance”, ACS Appl. Mater. & Interfaces 11 (8), pp 8051–8059 (2019). [Link] [PDF+SI]
  • M. Hong, Y. Wang, T. Feng, Q. Sun, S. Xu, S. Matsumura, S. T. Pantelides, J. Zou*, Z. Chen*, “Strong Phonon-Phonon Interactions Securing Extraordinary Thermoelectric Ge1-xSbxTe with Zn-Doping Induced Band Alignment”, J. Am. Chem. Soc. 141 (4), 1742–1748 (2019). [Link] [PDF+SI]
  • X. Shi, A. Wu, T. Feng, K. Zheng, W. Liu, M. Hong, Q. Sun, S. T. Pantelides, Z. Chen*, J. Zou*, “High thermoelectric performance in p-type polycrystalline Cd-doped SnSe achieved by a combination of cation vacancies and localized lattice engineering”, Adv. Energy Mater. 9, 1803242 (2019). [Link] [PDF+SI]
  • B. Xu#, T. Feng#, Z. Li, L. Zhou, S. T. Pantelides, Y. Wu*, “Creating Zipper-like van der Waals Gap Discontinuity in Low-Temperature-Processed Nanostructured PbBi2nTe1+3n for Enhanced Phonon Scattering and Improved Thermoelectric Performance”, Angew. Chem. Int. Ed. 5710938 (2018). [Link] [PDF+SI] (# these authors contributed equally)
  • B. Xu*, T. Feng, Z. Li, W. Zhang, Y. Wu*, “Large-Scale, Solution-Synthesized Nanostructured Composites for Thermoelectric Applications”, Adv. Mater., 30, 1801904 (2018). [Link] [PDF]
  • E. Shi#, T. Feng#, J. Bahk, Y. Pan, W. Zheng, Z. Li, G. J. Snyder, S. T. Pantelides, Y. Wu*, “Experimental and Theoretical Study on Well-Tunable Metal Oxide Doping Towards HighPerformance Thermoelectrics”, ES Energy & Environment 2, 43-49 (2018). [Link] [PDF+SI] (# these authors contributed equally) (Selected as the cover page of ES Energy & Environment Vol 2: See our News)
  • B. Xu, T. Feng, Z. Li, S. Pantelides, Y. Wu*, “Constructing Highly Porous Thermoelectric Monoliths with High Performance and Improved Portability from Solution-Synthesized Shape-Controlled Nanocrystals”, Nano Lett. 18, 4034-4039 (2018). [Link] [PDF+SI]
  • B. Xu#, T. Feng#, M. T. Agne, Q. Tan, Z. Li, K. Imasato, L. Zhou, J. Bahk, X. Ruan, G. J. Snyder, Y. Wu*, “Manipulating Band Structure through Reconstruction of Binary Metal Sulfide for High‐Performance Thermoelectrics in Solution‐Synthesized Nanostructured Bi13S18I2“, Angew. Chem. Int. Ed. 130, 2437–2442 (2018). [Link] [PDF+SI] (# these authors contributed equally) (Marked as Very Important Paper by Angewandte Chemie.)
  • B. Xu, T. Feng, M. T Agne, L. Zhou, X. Ruan, G J. Snyder, Y. Wu*, “Highly Porous Thermoelectric Nanocomposites with Low Thermal Conductivity and High Figure of Merit from Large‐Scale Solution‐Synthesized Bi2Te2.5Se0.5 Hollow Nanostructures”Angew. Chem. Int. Ed. 129, 3600-3605 (2017). [Link] [PDF+SI] (Marked as Very Important Paper by Angewandte Chemie. Highlighted by Nature Review Materials “Thermoelectric materials: The power of pores.)
  • B. Xu, M. Agne, T. Feng, T. C. Chasapis, X. Ruan, Y. Zhou, H. Zheng, J. Bahk*, M. G.Kanatzidis, J. G. Snyder*, Y. Wu*, “Nanocomposites from Solution‐Synthesized PbTe‐BiSbTe Nanoheterostructure with Unity Figure of Merit at Low‐Medium Temperatures (500–600 K)”Adv. Mater. 29, 1605140 (2017). [Link] [PDF+SI] (Selected as the inside front cover of Advanced Materials, Vol 29, Iss 10, 2017.)
  • H. Fang, J. Bahk, T. Feng, Z. Cheng, A. Mohammed, X. Wang, X. Ruan, A. Shakouri, Y. Wu*, “Thermoelectric properties of solution synthesized n-type Bi2Te3 nanocomposites modulated by Se: An experimental and theoretical study”Nano Research 9, 117-127 (2016). [Link] [PDF+SI]
  • H. Fang, T. Feng, H. Yang, X. Ruan, and Y. Wu*, “Synthesis and thermoelectric properties of compositional-modulated lead telluride–bismuth telluride nanowire heterostructures”Nano Lett. 13, 2058 (2013). [Link] [PDF]

9. Porous thermal insulation materials:

  • Z. Shen, S Shrestha, D. Howard, T. Feng, D. Hun, B. She, Machine learning–assisted prediction of heat fluxes through thermally anisotropic building envelopes, Building and Environment, 234, 110157 (2023). [Link] [PDF]
  • S. S. Shrestha, J. Tiwari, A. Rai, D. E. Hun, D. Howard, A. O. Desjarlais, M. Francoeur, T. Feng*, Solid and Gas Thermal Conductivity Models Improvement and Validation in Various Porous Insulation Materials, Int. J. Therm. Sci. 187, 108164, (2023). [Link] [PDF]
  • A. Rai, T. Feng, D. Howard, D. Hun, M. Zhang, H. Zhou, S. S. Shrestha, “Conduction Heat Transfer through Solid in Porous Materials: A Comparative Study by Finite-Element Simulations and Effective Medium Approximations”, Comput. Therm. Sci. 13, 19 (2021) [Link] [PDF].

10. DFT simulations of topological insulators, ferroelectrics, surfaces, electride, and catalysis:

  • Q. Zheng#, T. Feng#, J. A. Hachtel,# R. Ishikawa, J. C. Idrobo, J. Yan, N. Shibata, Y. Ikuhara, B. C. Sales, S. T. Pantelides, M. Chi, “Direct Visualization of Anionic Electrons in an Electride Reveals Inhomogeneities”, Science Advances, Vol. 7, no. 15, eabe6819 [Link] [PDF_w_SI](#contributed equally)
  • T. Feng*#, Y. Wang#, A. Herklotz, M. F. Chisholm, T. Z. Ward, P. C. Snijders*, and S. T. Pantelides*, “Determination of rutile transition metal oxide (110) surface terminations by scanning-tunneling-microscopy contrast reversal”, Phys. Rev. B 103, 035409 (2021). (# these authors contributed equally) [Link] [PDF_w_SI]
  • Q. Wang, Z. Zhao, Z. Zhang, T. Feng, R. Zhong, H. Xu, S. T. Pantelides, M. Gu*, “Sub-3 nm Intermetallic ordered Pt3In Clusters for Oxygen Reduction Reaction”, Adv. Sci., 7, 1901279 (2020). [Link] [PDF]
  • S. Neumayer, L. Tao, A. O’Hara, J. Brehm, M. Si, P.-Y. Liao, T. Feng, S. V Kalinin, D Y. Peide, S. T Pantelides, P. Maksymovych, N. Balke*, “Alignment of Polarization against an Electric Field in van der Waals Ferroelectrics”, Phys. Rev. Applied 13, 064063 (2020). [Link]
  • A. Dziaugys , K. Kelley , J. A. Brehm, L. Tao, A. Puretzky, T. Feng, A. O’Hara, S. Neumayer , M. Chyasnavichyus , E. A. Eliseev, J. Banys, Y. Vysochanskii, F. Ye, B. Chakoumakos, M. A. McGuire, S. V. Kalinin, G. Panchapakesan, N. Balke, S. T. Pantelides, A. N. Morozovska, P. Maksymovych*, “Piezoelectric domain walls in van der Waals antiferroelectric CuInP2Se6”, Nat. Commun. 11, Article number: 3623 (2020). [Link] [PDF]
  • T. Feng, X. Wu, X. Yang, P. Wang, L. Zhang, X. Du, X. Wang*, S. T. Pantelides*, “Thermal conductivity of HfTe5: a critical revisit”, Adv. Funct. Mater. 30, 1907286 (2020). [Link] [PDF]
  • J. Zhu#, T. Feng#, S. Mills, P. Wang, X. Wu, L. Zhang, S. T. Pantelides, X. Du, X. Wang*, “Record-Low and Anisotropic Thermal Conductivity of Quasi-1D Bulk ZrTe5 Single Crystal”, ACS Appl. Mater. & Interfaces 10, 40740–40747 (2018). [Link] [PDF+SI] (# these authors contributed equally)

11. Thermal and ionic transport properties of batteries:

  • T. Feng*, A. O’Hara, S. T. Pantelides*, “Quantum Prediction of Ultra-Low Thermal Conductivity in Lithium Intercalation Materials”, Nano Energy, 75, 104916 (2020). [Link] [PDF] [SI]

12. Thermal interface material development for semiconductor chips

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