Tuning the adsorption properties of transition metal dichalcogenides (TMD) monolayer by bending

POSTER

Abstract

Due to their exceptional catalytic performance, there has been a growing interest in understanding the adsorption properties of transition metal dichalcogenide (TMD) monolayers. Previous studies focused on tuning the adsorption energies and distances in these 2D materials using mechanical strain as well as doping with impurities. Besides that, 2D materials are highly flexible. Moreover, some recent works [1,2] have shown the importance of mechanical bending for tuning various mechanical and electronic properties of TMD monolayers. Using first-principles calculations, we report the effect of mechanical bending on the adsorption properties of the monolayers using a single hydrogen atom as the adsorbate.


[1] L. Yu, A. Ruzsinszky, and J. P. Perdew, Nano Lett. 16, 2444 (2016).
[2] N. K. Nepal, et. al., Phys. Rev. Materials 3 (7), 073601 (2019).

*Work is supported as part of the Center for Complex Materials from First Principles (CCM), an Energy Frontier Research Center supported by the U.S. Department of Energy (DOE), Basic Energy Sciences (BES), under Award No. DE-SC0012575.

Presenters

  • Santosh Neupane

    • Temple Univ
    • Physics, Temple University

Authors

  • Santosh Neupane

    • Temple Univ
    • Physics, Temple University

  • Niraj Nepal

    • Temple Univ

  • Adrienn Ruzsinszky

    • Temple Univ