Tuning electronic and magnetic properties of silicene with magnetic superhalogens

Tianshan Zhao, Shunhong Zhang, Qian Wang, Yoshiyuki Kawazoe, Puru Jena

Research output: Contribution to journalArticlepeer-review

32 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)22979-22986
Number of pages8
JournalPhysical Chemistry Chemical Physics
Issue number42
Publication statusPublished - 2014 Oct 8


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