Band alignment type I, II transformations in Hf2CO2/MoS2 heterostructures using biaxial strain, external electric field, and interlayer coupling: a first principal investigation

The transition to neuromorphic devices is relevant to the development of materials capable of providing electronic switching in response to external stimuli. In the present work, the Hf2CO2/MoS2 heterostructure under biaxial strain, interlayer coupling, and an electric field was investigated by first-principles calculations based on density functional theory. We have shown that the influence of lateral deformation as well as the perpendicular external electric field is more significant compared to the influence of external vertical pressure on changes in the heterojunction type of heterostructure. The lateral stretching leads to a type-I and lateral compression results in a type-II heterojunction, and an external electric field also has an effect on heterojunction type. The combination of these impacts can tune the Hf2CO2/MoS2 heterostructure. The current work suggests a compelling way to make type-I and type-II heterostructure types consisting of Hf2CO2 and MoS2 monolayers for new nanodevices in fields like photonics, electronics, optoelectronic and neuromorphic applications.