General Engineering, ​Ecole Centrale de Paris, 1986M.S. University of Paris VII, 1987Ph.D. ​University of Delaware, 1991Post-Doc ​Washington University, 1992

"I try to understand properties of materials using atomistic computer simulations in order to design materials for energy conversion and storage."

Keivan Esfarjani, Associate Professor

I am presently pursuing my research interests in the fields of energy management and high-temperature materials. I develop computer codes and novel methodologies to perform and analyze results from these specific calculations. More specifically, I study behavior of anharmonic materials at high temperatures, and under non-equilibrium conditions, focusing on their stability, defects, optical and thermal transport properties. During the past decade, I concentrated my research on modeling electron and phonon transport in a variety of materials, especially thermoelectrics, which are used to convert heat to electricity. Our work on electron cloaking, first principles calculations of thermal conductivity and mean free paths distribution, observation of coherent phonons in superlattices, explanation of phonon softening and low thermal conductivity in PbTe and other IV-VI materials, unification of conduction and radiation in the near-field regime, and phonon hydrodynamics in graphene and 2D materials have attracted much attention from the scientific community and highlighted in news. Later on, I studied cluster stability, fullerenes and carbon nanotubes. We proposed for the first time a nano-diode made of n-p doped carbon nanotubes. With 2 colleagues we authored a book called "Computational materials science from ab into to Monte Carlo" published by Springer in 1998 (1st Edition) and then 2018 (2nd Edition).


My undergraduate studies up to the Masters level were done in France, at the Ecole Centrale de Paris where I studied all fields of engineering and University of Paris VII where I specialized in solid-state physics. My Phd was in condensed matter theory at the University of Delaware. My PhD research started with the study of screening properties if the 2D electron gas, followed by the melting of the 2D electron solid (the Wigner crystal) in the quantum regime via generation of dislocations. I also studied its lattice dynamical properties and phonon lifetimes due to anharmonic 3-phonon processes. The PhD was followed by a postdoc at Washington University. I became then assistant and then associate professor at the Institute for Materials Research of the Tohoku University in Japan, where my research focused on understanding and modeling properties of materials, using first-principles methods. This effort was mainly focused on fullerenes and carbon nanotubes. My other stops were at Sharif University, UC Santa Cruz, MIT, and Rutgers University before finally landing at UVa. During these periods, I extended the study of thermodynamic properties to transport of charge and heat in bulk and nanoscale systems.

Research Interests

  • Computational Materials Science
  • Nanoelectronics and 2-D Materials
  • Nanoscale Heat Transfer
  • Energy conversion and storage

In the News

Selected Publications

  • “First principles calculations of solid-state thermionic transport in layered van der Waals heterostructures”, Nanoscale 8, 14695 (2016). ABS X Wang, M Zebarjadi, K Esfarjani
  • “Bridging Conduction and Radiation: Thermal Transport at Sub-nanometer Gaps”, Nature Comm. 6, 6755 (2015). V. Chiloyan,J. Garg, K. Esfarjani, and G. Chen
  • "Modeling heat conduction from first principles”, invited paper in the Annual Review of Heat Transfer (2014). K. Esfarjani, J. Garg and G. Chen
  • “Resonant bonding leads to low lattice thermal conductivity” Nature Comm. 5, 3525 (2014). S. Lee, K. Esfarjani, T. Luo, J. Zhou, Z. Tian, and G. Chen
  • "Heat transport in silicon from first-principles calculations," Phys. Rev. B 84, 085204 (2011). K. Esfarjani, G. Chen and H. T. Stokes
  • "Method to extract anharmonic force constants from first principles calculations," Phys. Rev. B 77, 144112 (2008) K. Esfarjani and H. T. Stokes

Courses Taught

  • MAE-3420 Computational Methods Spring 2021
  • MAE-3140 Heat Transfer Spring 2017-2018-2019-2020
  • MAE-6100 Thermomechanics Fall 2018-2020
  • Electronic structure methods (DFT) Fall 2017-2019