Interfacial charge transfer and interaction in the MXene/TiO2 heterostructures
arXiv:2107.09180 · doi:10.1103/PhysRevMaterials.5.054007
Abstract
Hybrid materials of MXenes (2D carbides and nitrides) and transition-metal oxides (TMOs) have shown great promise in electrical energy storage and 2D heterostructures have been proposed as the next-generation electrode materials to expand the limits of current technology. Here we use first principles density functional theory to investigate the interfacial structure, energetics, and electronic properties of the heterostructures of MXenes (Tin+1CnT2; T=terminal groups) and anatase TiO2. We find that the greatest work-function differences are between OH-terminated-MXene (1.6 eV) and anatase TiO2(101) (6.4 eV), resulting in the largest interfacial electron transfer (~0.9 e/nm2 across the interface) from MXene to the TiO2 layer. This interface also has the strongest adhesion and further strengthened by hydrogen bond formation. For O-, F-, or mixed O-/F- terminated Tin+1Cn MXenes, electron transfer is minimal and interfacial adhesion is weak for their heterostructures with TiO2. The strong dependence of the interfacial properties of the MXene/TiO2 heterostructures on the surface chemistry of the MXenes will be useful to tune the heterostructures for electric-energy-storage applications.
arXiv comment13 pages, 5 figures
References in corpus (6)
- Electronic properties and applications of MXenes: a theoretical review
- Hybrid Density Functional Study of Structural and Electronic Properties of Functionalized \ce{Ti_{n+1}X_n} (X= C, N) monolayers
- OH terminated two-dimensional transition metal carbides and nitrides (MXenes) as ultralow work function materials
- Comparison of performance of van der Waals-corrected exchange-correlation functionals for interlayer interaction in graphene and hexagonal boron nitride
- Interfacial and Electronic Properties of Heterostructures of MXene and Graphene
- Benchmarking van der Waals-treated DFT: The case of hexagonal boron nitride and graphene on Ir(111)