Size-dependent magnetism of patterned MoTe₂ monolayer

The material with highly ordered structure can achieve selective adsorption of molecules and nanoclusters. In this paper, we studied the patterned structures formed by alternating 1 T and 2 H phases in single-layer MoTe 2 based on the first-principles calculations. The results show that the larger structure has the smaller formation energy, and SOC effect has considerable influence on the band structure of the system. The sizes of patterned MoTe 2 monolayer induce magnetic generation which mainly comes from Mo atoms at the interface. The Mo atoms with the largest magnetic moment locate at the lowest symmetry point, the localized magnetism making it possible for this patterned structure to be used for magnetic storage. Systems of different sizes exhibit different magnetic properties: as the size increases gradually, the system will change from ferromagnetism to antiferromagnetism, owing to the changed electronic structure of the Mo-2 atom e 1 and a orbital. Our work could provide a detailed understanding of the patterned structure in TMD films with atomic thickness and lay a foundation for further research on catalysis and adsorption.