B.S. ​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 did my undergraduate studies up to the Masters level in France, at the Ecole Centrale de Paris and University of Paris VII. My Phd was in condensed matter theory at the University of Delaware. My thesis was on the physics of 2D electron gas, its screening properties and quantum melting via generation of dislocations. I also studied it lattice dynamical properties and phonon lifetimes due to anharmonic 3-phonon processes. This was followed by a postdoc at Washington University. I was 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. My research focused on 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 widely read and cited book called "Computational materials science from ab into to Monte Carlo" published by Springer in 2001. My other stops were at Sharif University, UC Santa Cruz, MIT and Rutgers University before finally landing at UVa. During the past decade, I have focused 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 mateirals, unification of conduction and radiation in the near-field regime, and phonon hydrodynamics an graphene and 2D materials have attracted much attention from the scientific community and highlighted in news. I am presently pursuing my research interests in the fields of cooling, energy conversion and heat management. I develop computer codes and novel methodologies to perform and analyze these specific calculations.

Research Interests

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

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

  • Nanoscale Heat Transfer
  • Heat Transfer