Article
Impact of Mismatch Angle on Electronic Transport Across Grain Boundaries and Interfaces in 2D Materials
Scientific Reports
(2017)
Abstract
We study the impact of grain boundaries (GB) and misorientation angles between grains on electronic
transport in 2-dimensional materials. Here we have developed a numerical model based on the firstprinciples
electronic bandstructure calculations in conjunction with a method which computes electron
transmission coefficients from simultaneous conservation of energy and momentum at the interface to
essentially evaluate GB/interface resistance in a Landauer formalism. We find that the resistance across
graphene GBs vary over a wide range depending on misorientation angles and type of GBs, starting
from 53 Ω μm for low-mismatch angles in twin (symmetric) GBs to about 1020 Ω μm for 21° mismatch in
tilt (asymmetric) GBs. On the other hand, misorientation angles have weak influence on the resistance
across MoS2 GBs, ranging from about 130 Ω μm for low mismatch angles to about 6000 Ω μm for 21°.
The interface resistance across graphene-MoS2 heterojunctions also exhibits a strong dependence on
misorientation angles with resistance values ranging from about 100 Ω μm for low-mismatch angles in
Class-I (symmetric) interfaces to 10^15 Ω μm for 14° mismatch in Class-II (asymmetric) interfaces. Overall,
symmetric homo/heterojunctions exhibit a weak dependence on misorientation angles, while in MoS2
both symmetric and asymmetric GBs show a gradual dependence on mismatch angles.
Disciplines
Publication Date
2017
Citation Information
Zlatan Aksamija. "Impact of Mismatch Angle on Electronic Transport Across Grain Boundaries and Interfaces in 2D Materials" Scientific Reports (2017) Available at: http://works.bepress.com/zlatan_aksamija/4/