Due to its compatibility with the well-developed Si-based semiconductor industry, silicene has attracted considerable attention. Using density functional theory we show for the first time that the recently synthesized superhalogen MnCl3 can be used to tune the electronic and magnetic properties of silicene, from semi-metallic to semiconducting with a wide range of band gaps, as well as from nonmagnetic to ferromagnetic (or antiferromagnetic) by changing the coverage of the superhalogen molecules. The electronic properties can be further modulated when a superhalogen and a halogen are used synergistically. The present study indicates that because of the large electron affinity and rich structural diversity superhalogen molecules have advantages over the conventional halogen atoms in modulating the material properties of silicene.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry