Manipulating the Bulk Band Structure of Artificially Constructed van der Waals Chalcogenide Heterostructures

Yuta Saito, Kotaro Makino, Paul Fons, Alexander V. Kolobov, Junji Tominaga

Research output: Contribution to journalArticlepeer-review

17 Citations (Scopus)


The bulk band structures of a variety of artificially constructed van der Waals chalcogenide heterostructures IVTe/V2VI3 (IV: C, Si, Ge, Sn, Pb; V: As, Sb, Bi; VI: S, Se, Te) have been systematically examined using ab initio simulations based on density functional theory. The crystal structure and the electronic band structure of the heterostructures were found to strongly depend on the choice of elements as well as the presence of van der Waals corrections. Furthermore, it was found that the use of the modified Becke-Johnson local density approximation functional demonstrated that a Dirac cone is formed when tensile stress is applied to a GeTe/Sb2Te3 heterostructure, and the band gap can be controlled by tuning the stress. Based on these simulation results, a novel electrical switching device using a chalcogenide heterostructure is proposed.

Original languageEnglish
Pages (from-to)23918-23925
Number of pages8
JournalACS Applied Materials and Interfaces
Issue number28
Publication statusPublished - 2017 Jul 19
Externally publishedYes


  • chalcogenide heterostructure
  • density functional theory
  • layered compound
  • switching device
  • topological insulator

ASJC Scopus subject areas

  • Materials Science(all)


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