Impact of Mismatch Angle on Electronic Transport Across Grain Boundaries and Interfaces in 2D Materials

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 first-principles 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 10¹⁵ 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.