Abstract
In this work, for the first time, the tri-layer sandwiched Van der Waals heterostructures of SnS2 and MoSe2 are investigated using first principle calculations. In such heterostructures, a monolayer of SnS2 (MoSe2) is sandwiched between two MoSe2 (SnS2) layers. Subsequently, such heterostructures are considered in two different stacking orders, i.e. ABA and AAA corresponding to the natural stacking of bulk MoSe2 and SnS2, respectively. The structural and electronic properties of such tri-layer heterostructures are extensively analyzed in comparison with the homogeneous SnS2 and MoSe2 tri-layers. In this context, emphasis has been given on the bond length and bond angles of metal and chalcogen atoms at the sandwiched layers of heterostructures. Finally, the influences of the homogenous and heterogeneous sandwiched layers on the energy band structures have been analyzed in detail from the orbital projections of electronic states at the conduction band and valence band.
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Acknowledgements
The calculations were carried out using computational resources through the Central Computational Lab of BITS-Pilani, Hyderabad campus. The work is supported by an OPERA grant from BITS-Pilani.
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Som, D., Paul, A., Tanu, Mukhopadhyay, A., Thakur, N., Kanungo, S. (2020). First Principle Calculation Based Investigation on the Two-Dimensional Sandwiched Tri-Layer van der Waals Heterostructures of MoSe2 and SnS2. In: Goel, N., Hasan, S., Kalaichelvi, V. (eds) Modelling, Simulation and Intelligent Computing. MoSICom 2020. Lecture Notes in Electrical Engineering, vol 659. Springer, Singapore. https://doi.org/10.1007/978-981-15-4775-1_5
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DOI: https://doi.org/10.1007/978-981-15-4775-1_5
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