The Combined Effects of an External Field and Novel Functional Groups on the Structural and Electronic Properties of TMDs/Ti₃C₂ Heterostructures: A First-Principles Study.

ABSTRACT: The stacking of Ti₃C₂ with transition metal dihalide (TMDs) materials is an effective strategy to improve the physical properties of a single material, and the tuning of the related properties of these TMDs/Ti₃C₂ heterostructures is also an important scientific problem. In this work, we systematically investigated the effects of an external field and novel functional groups (S, Se, Cl, Br) on the structural and electronic properties of TMDs/Ti₃C₂X₂ heterostructures. The results revealed that the lattice parameters and interlayer distance of TMDs/Ti₃C₂ increased with the addition of functional groups. Both tensile and compressive strain obviously increased the interlayer distance of MoS_2<

SUBMITTER: Zheng S 

PROVIDER: S-EPMC10097373 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature