Abstract
We have studied the effects of both intrinsic and external factors, such as strain, substrate and electric field, over a MoS2 monolayer, via DFT simulations. From these simulations we computed the system's bandstructure and evaluate the bandgap values, extracting the effective masses as well. Our calculations show a transition between direct and indirect gaps when strain is applied, and also that the bandstructure is barely affected by the presence of a substrate or an external electric field with values up to 1 V/Å.
Highlights
In recent years, twodimensional (2D) materials, such as graphene, have drawn great attention for their possible applications in nanoelectronics
We introduced bulk MoS2 as an indirect gap semiconductor, while unstrained, monolayer MoS2 behaves as a direct gap semiconductor with a 1.8 eV gap
Our simulations show a displacement of the conduction band minimum (CBM) from the original K point to a midpoint between the K and ΓΓ
Summary
Twodimensional (2D) materials, such as graphene, have drawn great attention for their possible applications in nanoelectronics. These materials are formed by a single atomic or molecular layer, with different layers stacking together under the effect of the so called van der Waals forces, which can be used to create complex heterostructures [13] while keeping the side effects of coupling different materials at a minimum. MoS2, unlike graphene, behaves as a semiconductor with indirect gap (bulk) or direct gap at the K point (monolayer) [46], which may prove useful for the design of nanoelectronic devices. We study the effect on the bandstructure and effective masses of both structural changes, via straining, or external, in the form of a perpendicular electric field or a silicon oxide substrate
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
