What governs the atomic structure of the interface between 2D transition metal dichalcogenides in lateral heterostructures?
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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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en
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8
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2D Materials, Volume 11, issue 1, pp. 1-8
Abstract
The development of lateral heterostructures (LHs) based on two-dimensional (2D) materials with similar atomic structure but distinct electronic properties, such as transition metal dichalcogenides (TMDCs), opened a new route towards realisation of optoelectronic devices with unique characteristics. In contrast to van der Waals vertical heterostructures, the covalent bonding at the interface between subsystems in LHs is strong, such that the morphology of the interface, which can be coherent or contain dislocations, strongly affects the properties of the LH. We predict the atomic structure of the interface with account for the mismatch between the primitive cell sizes of the components, and more important, the widths of the joined materials using parameters derived from first-principles calculations. We apply this approach to a variety of TMDCs and set a theoretical limit on when the transition of the interface from coherent to dislocation-type should occur. We validate our theoretical results by comparison with the initial stage of two-dimensional heteropitaxial growth of junctions between MoS2 and TaS2 on Au(111).Description
Funding Information: We acknowledge funding from the German Research Foundation (DFG), Project KR 4866/9-1and the collaborative research center ‘Chemistry of Synthetic 2D Materials’ SFB-1415-417590517. The computational support from the Technical University of Dresden computing cluster (TAURUS) and the High Performance Computing Center (HLRS) in Stuttgart, Germany, is gratefully appreciated. We also thank Dr M Ghorbani-Asl for fruitful discussions.
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Davies, F H, Mehlich, K, Busse, C & Krasheninnikov, A V 2024, 'What governs the atomic structure of the interface between 2D transition metal dichalcogenides in lateral heterostructures?', 2D Materials, vol. 11, no. 1, 015003, pp. 1-8. https://doi.org/10.1088/2053-1583/ad00ca