, Volume 66, Issue 3, pp 366–374 | Cite as

Computational Discovery, Characterization, and Design of Single-Layer Materials

  • Houlong L. Zhuang
  • Richard G. Hennig


Single-layer materials open up tremendous opportunities for applications in nanoelectronic devices and energy technologies. We first review the four components of a materials science tetrahedron for single-layer materials. We then provide a theoretical perspective of characterizing single-layer materials. This leads to a general data-mining process to predict and computationally characterize emerging single-layer materials. Finally, we comment on limitations and possible improvements of current computational procedures for the discovery, characterization, and design of single-layer materials.


MoS2 Boron Nitride Molybdenum Disulfide Water Splitting Bi2Se3 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.



We thank D. Muller for helpful discussions. This work was supported by the NSF through the Cornell Center for Materials Research under Award No. DMR-1120296 and by the NSF CAREER Award No. DMR-1056587. This research used computational resources of the Texas Advanced Computing Center under Contract No. TG-DMR050028N and of the Computation Center for Nanotechnology Innovation at Rensselaer Polytechnic Institute.


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Copyright information

© The Minerals, Metals & Materials Society 2014

Authors and Affiliations

  1. 1.Department of Materials Science and EngineeringCornell UniversityIthacaUSA

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