Boris I. Yakobson

Rice University

Boris I. Yakobson

Predictive modeling of 2D materials, synthesis to properties


Boris I. Yakobson

Department of Materials Science & NanoEngineering, Department of Chemistry, and the Richard E. Smalley Institute, Rice University, Houston, USA


Comprehensive tools of materials modeling are derived from the principles of physics and chemistry, empowered by high performance computing. Together, this allows one to make verifiable predictions of novel physical structures with specific, often useful or even extraordinary, properties. Examples from our work will be presented, first being growth and unusual morphology of metal dichalcogenides MX2 [1], where a combination of DFT and phase-field simulations proves useful. Second is the prediction of pure mono-elemental boron 2D B and its particular structures [2], which culminated in recent experimental confirmations. We will further discuss its physical properties like superconductivity or plasmonics [2], and 1D forms phase transformation [2]. Third, we will discuss new physics emerging in heterojunctions, in either stacked or coplanar configurations [3].

[1] X. Zou et al. Nano Lett. 13, 253 (2013) || V. Artyukhov et al. Phys. Rev. Lett. 114, 115502 (2015) || X. Zou and BIY, Small, 11, 4503 (2015) || V. A. - Z.Hu et al. Nano Lett. 16, 3696 (2016).

[2] Z. Zhang et al. Nature Chem. 8, 525 (2016) || Z. Zhang et al. Angewandte Chemie Int. Ed. 54, 13022 (2015) || E. Penev - A. Kutana et al. Nano Lett. 16, 2522 (2016) || Z. Zhang, Nano Lett. 6, 6622 (2016) || A. Brotchie, Nature Reviews, doi:10.1038/natrevmats.2016.83 (2016) || S. Shirodkar, Y. Huang et al. (unpublished) || V.A. et al. J. Am. Chem. Soc., 139, 2111 (2017).

[3] J. Yuan, Z. Zhang et al. ACS Nano, 9, 555 (2015) || H. Yu, A. Kutana et al. Nano Lett. 16, 5032 (2016).


Boris I. Yakobson is an expert in theory and computational modeling of materials nanostructures, of their synthesis, mechanics, defects and relaxation, transport and electronics. Presently, Karl F. Hasselmann Endowed Chair in Engineering, professor of Materials Science and Nano-Engineering, and professor of Chemistry, Rice University, Houston, Texas. PhD 1982 in Physics and Applied Mathematics, from Russian Academy of Sciences. 1982-1989, Head of Theoretical Chemistry lab at the Institute of Solid Materials of the Russian Academy. 1990-1999, on the faculty of the Department of Physics, North Carolina State University. His research, sponsored over the years by the National Science Foundation, Department of Energy, NASA, Department of Defense, Army Research Office, Air Force Research Laboratory and AFOSR, Office of Naval Research, as well as private industry and foundations, resulted in over 370 publications and eight patents. Received Department of Energy Hydrogen Program Award, Nano 50 Innovator Award from Nanotech Briefs (Boston), Royal Society (London) Professorship Award, Department of Energy R & D Award, NASA Faculty Award. Yakobson has mentored a number of PhD students and postdoctoral associates, serves on the editorial boards of several journals and on steering committees.