Electronic Performance and Schottky Contact of 2D GeH/InSe and GeH/In2Se3 Heterostructures: Strain Engineering and Electric Field Tunability

Abstract Recent exciting developments in synthesis and properties study of the germanane (GeH) mono‐layer have inspired us to investigate the structural and electronic properties of the van der Waals heterostructures (HTS) of GeH/InSe and GeH/In 2 Se 3 through a first‐principles methodology. In this study, structural and electronic properties of the HTS are examined thoroughly. GeH/InSe and GeH/In 2 Se 3 are determined as n‐type Schottky with a Schottky barrier height (SBH) of 0.40 eV and n ‐type ohmic, respectively. GeH/InSe turns out as a semiconductor with a direct bandgap of 0.62 eV, while GeH/In 2 Se 3 is seen to be a metal. The results show that changing of the bandgap and SBH in very small values. For GeH/In 2 Se 3 the effects are even less substantial, as the metallic or n ‐type nature of the material does not change. The biaxial strain and electric field have more tangible effects on the characteristics of the HTS. A mixture of compressive and tensile strain is seen to have the capability of changing GeH/InSe into a metal and at the same time transform it to an n ‐type/ p ‐type ohmic or p ‐type Schottky contact. The results given here can guide future research in the field of HTS and especially GeH‐based devices.