Abstracts Book - IMRC 2018

• SD1-P006
MECHANICAL AND ELECTRONIC PROPERTIES OF
MECHANICALLY-BENT MONOLAYER TRANSITION METAL
DICHALCOGENIDES IN THE GROUND STATE USING SCAN.
Niraj K. Nepal 1 , Liping Yu 1 , Qimin Yan 1 , Adrienn Ruzsinszky 1
1 Temple University, Department of Physics, United States.
As an alternative to graphene, transition metal dichalcogenide (TMD)
monolayers have gained a lot of interest as promising candidates for future
flexible nano-electronics due to the mechanical and electronic properties
related to their high flexibility [1]. Though the TMD thin layers have a promising
future, traditional methods of tuning the band gap such as doping with
impurities or contact engineering suffer strong Fermi-level pinning or even
damage the materials. However, due to the high bending and in-plane stiffness,
thin monolayer molybdenum disulfide (MoS2) can be bend mechanically to tune
the band gap as well as reducing Fermi level pinning to some extent [2]. In this
work [3], we extend the study to exploring the other TMD monolayers
corresponding to transition metals group IV to X in the periodic table in the
ground state, using the recently developed meta-GGA SCAN.
References
[1] D. Akinwande, et al., Extreme Mechanics Letters 13, 42 (2017).
[2] L. Yu, A. Ruzsinszky, and J. P. Perdew, Nano Lett. 16, 2444 (2016).
[3] N. K. Nepal, L. Yu, Q. Yan, A. Ruzsinszky (in preparation).
Keywords: SCAN, TMD monolayers, Mechanical bending
Presenting authors email: tug11655@temple.edu