Electric field tunable electronic properties of antimonene/graphyne van der Waals heterostructure

Abstract

The 2D antimonene and graphyne monolayers have been intensively studied due to their unique physical, electronic and chemical properties. In this work, a novel antimonene/graphyne (Sb/Gy) vdW heterostructure has been designed and investigated to explore the 2D/2D hybrid effects on electronic and interface properties by the first-principle calculations. The results indicate that the Sb/Gy vdW heterostructure displays small lattice mismatch, superior thermodynamic stability and semiconductivity with a staggered type-Ⅱ band alignment. The band structure of the Sb/Gy vdW heterostructure can be modulated by external vertical electric field, which undergoes transition from indirect to direct semiconductor under positive external vertical electric field. Furthermore, an interesting transformation from type-II to type-III band alignment is observed upon the applying of negative electric field. These findings can provide a good guidance for the applications of the Sb/Gy vdW heterostructures for nanoelectronic and optoelectronic devices. • Antimonene/graphyne vdW heterostructure possesses small lattice mismatch and superior thermodynamic stability. • Antimonene/graphyne vdW heterostructure is a typical type-II semiconductor with a small indirect bandgap. • External electric fields can tailor the electronic structures and interface properties of the heterostructure. • Semiconductor-semimetal and indirect-direct semiconductor transition are observed under external vertical electric field.