Effects of biaxial strain and functional groups on SiC/ti₃C₂ heterostructure: a first principle calculation

MXene-bonded heterostructure has been demonstrated as an effective strategy to prevent the face-to-face stacking of MXene and improve the performance of MXene anode for metal-ion batteries. However, the understanding of the interfacial electronic properties of MXene-bonded heterostructure is still a little clear. In this paper, the effects of biaxial strain and functional groups on the structure and electronic properties of SiC/Ti₃C₂ heterostructure have been investigated using the first-principles method. We found that there exists a strong interfacial coupling between the SiC and Ti₃C₂ sheet because of the chemical activity of Ti surface, and the carrier mobility of heterostructure can be further tuned by biaxial strain, which decreases with tensile strain and increases with compressive strain. Furthermore, it has been demonstrated that the surface functionalization of F and OH could reconcile the strong interlayer interaction between the bilayer, and the type of Schottky barrier can be tuned by functional groups. More notably, there exists a transition from metal to semiconductor when SiC/Ti₃C₂O₂ is under the tensile strain of 6%, and the band gap can be opened with a larger strain. Taken together, these results indicate intriguing electronic properties of the SiC/Ti₃C₂ heterostructure, which could pave the way for MXene-based nanodevice applications. (paper)