Modulating electronic and optical characteristics of MoTe2/ZnI2 heterostructure: Effects of external electric fields and strain

In our research, we delved into the geometric, electrical, and optical attributes of an innovative MoTe2/ZnI2 heterojunction employing a first-principles approach. We further constructed heterostructure configurations of MoTe2/ZnI2 with different relative positions. The heterojunction in the H1 configuration achieves its highest stability. Upon investigating the electronic characteristics of the heterojunction, it was observed to display TypeII heterojunction behavior, featuring an indirect band gap measuring 0.69 eV. Under the influence of electric fields and stress, the band gap of the heterojunction can shift from a semiconductor to metallic state. Specifically, with a -0.4 V & Aring;-1 electric field, shifting its configuration from Type-II to Type-I. Via an analysis of the optical characteristics of MoTe2 monolayers, ZnI2 monolayers, and the heterojunction. The heterojunction exhibits a generally higher absorbance rate compared to a single layer of ZnI2 and surpasses the absorbance rate of a single layer of MoTe2 in the near-ultraviolet area.