article · Advanced Theory and Simulations
First-principles calculations examine the structural and electronic behaviour of two-dimensional van der Waals heterostructures combining germanane with indium selenide compounds, specifically GeH/InSe and GeH/In2Se3. The analysis demonstrates that GeH/InSe functions as a semiconductor with a direct bandgap of 0.62 eV and forms an n-type Schottky contact with a barrier height of 0.40 eV. In contrast, GeH/In2Se3 displays metallic characteristics and forms an n-type ohmic contact. Applying biaxial strain and electric fields noticeably alters the properties of GeH/InSe. By adjusting compressive and tensile strain, GeH/InSe can be transitioned into a metal while switching its contact behaviour to n-type ohmic, p-type ohmic, or p-type Schottky. Conversely, GeH/In2Se3 largely retains its metallic and n-type features under such modifications.
Two-dimensional materials offer promising ways to build compact, tunable electronic components. Demonstrating how mechanical strain and electric fields can alter contact barriers and switch a material between semiconducting and metallic states provides fundamental guidance for designing adaptable nanoscale electronic switches and interfaces.
This work represents early-stage theoretical research intended to inform future investigations into germanane-based devices. The findings could be relevant to semiconductor researchers and device developers exploring reconfigurable contacts in nanoscale electronics, but the research remains at a computational modelling phase with no immediate commercial product or applied testing demonstrated.
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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.
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DOI: 10.1002/adts.202400438
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