Stacking Effects in van der Waals Heterostructures of Silicene and Hexagonal Boron Nitride
KAUST DepartmentComputational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Online Publication Date2018-08-23
Print Publication Date2018-11
Permanent link to this recordhttp://hdl.handle.net/10754/630503
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AbstractThe stacking effects on the electronic structure of van der Waals heterostructures consisting of silicene and hexagonal boron nitride are investigated by first-principles calculations. It is shown that the stacking is fundamental for the details of the dispersion relation in the vicinity of the Fermi energy (gapped, non-gapped, linear, parabolic) despite small differences in the total energy. It is also demonstrated that the tight-binding model of bilayer graphene is able to capture most of these features of the van der Waals heterostructures, and the limitations of the model are identified.
CitationSattar S, Zhang Y, Schwingenschlögl U (2018) Stacking Effects in van der Waals Heterostructures of Silicene and Hexagonal Boron Nitride. Advanced Theory and Simulations 1: 1800083. Available: http://dx.doi.org/10.1002/adts.201800083.
SponsorsThe research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). Fruitful discussions with Qingyun Zhang and Nirpendra Singh are gratefully acknowledged.
JournalAdvanced Theory and Simulations