Electronic and optical properties of antimonene/palladium ditelluride (Sb/PdTe2) heterostructure with the effect of strain and external electric field: A computational study

Abstract

In this article, the structural, electronic, and optical properties of antimonene/palladium ditelluride van der Waals heterostructure were investigated using density functional theory. Our results revealed the Sb/PdTe2 heterostructure in its most stable configuration is an indirect semiconductor with energy bandgap of 0.49 eV and a type-I band alignment. We also studied the impact of strain and external electric field on the structural and electronic properties of this heterostructure. Our results indicate that the band alignment of this heterostructure could be controlled by changing the external electric field and strain parameters to make type-I or type-II semiconductors or a conductor with energy bandgap between 0 eV and 0.55 eV. Furthermore, the calculated optical properties of Sb/PdTe2 show that the heterostructure absorbs light in ultraviolet and visible regions. Overall, it is expected that the novel constructed Sb/PdTe2 heterostructure be a good candidate for electronic and optoelectronic applications.