Effects of edge type and reconstruction on the electronic properties and magnetism of 1T′-ReS2 nanoribbons: A study based on DFT calculations

Abstract

1T′-ReS2 has attracted great attention of scientists due to its unique properties, symmetry, and wide application in electronic devices. Many methods have been developed to tune its electronic and magnetic properties based on the fundamental knowledge on other two-dimensional (2D) materials. In this work, we explored the electronic and magnetic properties of 1T′-ReS2 nanoribbons (1T′-ReS2-NRs) through density functional theory simulations. Our results show that 1T′-ReS2-NRs possess chirality-related electronic and magnetic properties. Armchair nanoribbons exhibit electronic properties ranging from metallic to semiconducting properties, and magnetic properties can also be introduced in certain nanoribbons. The zigzag nanoribbons can be classified into two types, characterized with large (ZZA-) and small (ZZB-) S-Re-S angles, and the one with larger S-Re-S angle is the energetically favourable one. Both types of ZZ-1T′-ReS2-NRs are magnetic, and the magnetism exhibits opposite parity dependence on the number of ReS2 chains. Further results show that edge reconstruction can effectively stabilize the ferromagnetic states in zigzag nanoribbons by forming Re trimmers. This study should provide useful information for tuning the properties of 1T′-ReS2 thin films and facilitate its application in integrated circuits and spintronic devices.