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

Yuta Saito; Kotaro Makino; Paul Fons; Alexander V Kolobov; Junji Tominaga

doi:10.1021/acsami.7b04450

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

ACS Appl Mater Interfaces. 2017 Jul 19;9(28):23918-23925. doi: 10.1021/acsami.7b04450. Epub 2017 Jul 5.

Authors

Yuta Saito¹, Kotaro Makino¹, Paul Fons¹, Alexander V Kolobov¹, Junji Tominaga¹

Affiliation

¹ Nanoelectronics Research Institute, National Institute of Advanced Industrial Science and Technology (AIST) , Tsukuba Central 5, 1-1-1 Higashi, Tsukuba 305-8565, Japan.

PMID: 28649834
DOI: 10.1021/acsami.7b04450

Abstract

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.

Keywords: chalcogenide heterostructure; density functional theory; layered compound; switching device; topological insulator.