Strain and electric field engineering of band alignment in InSe/Ca(OH)2 heterostructure

In this work, we investigate the structural and electronic properties of the combined InSe/Ca(OH)2 heterostructure through density functional theory. It suggests that a combination of InSe and Ca(OH)2 tends to a significant decrease in the band gap of the heterostructure, which may result from the vacuum energy difference of the monolayers. The InSe/Ca(OH)2 heterostructure mediates by the weak vdW interactions and possesses a type-II semiconductor with a direct band gap of 0.55 eV, which can also be engineered by applying electric field or vertical strains. The semiconductor-to-metal and direct-to-indirect transitions can also emerge, which make InSe/Ca(OH)2 heterostructure promising material for electronic nanodevices. © 2019 Elsevier B.V.