Impact of Mismatch Angle on Electronic Transport Across Grain Boundaries and Interfaces in 2D Materials
Autor: | Arnab K. Majee, Zlatan Aksamija, Cameron J. Foss |
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Jazyk: | angličtina |
Rok vydání: | 2017 |
Předmět: |
Multidisciplinary
Materials science Condensed matter physics Misorientation Graphene lcsh:R lcsh:Medicine Heterojunction 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Article 0104 chemical sciences law.invention Electron transmission Formalism (philosophy of mathematics) law Grain boundary lcsh:Q 0210 nano-technology lcsh:Science |
Zdroj: | Scientific Reports, Vol 7, Iss 1, Pp 1-13 (2017) Scientific Reports |
ISSN: | 2045-2322 |
Popis: | 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. |
Databáze: | OpenAIRE |
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