Embedded silicene nanostructures in partly-dehydrogenated polysilane

Xiuling Li, Xiao Cheng Zeng, Xiaojun Wu

Research output: Contribution to journalArticlepeer-review

1 Scopus citations


Developing freestanding silicene nanostructures with tunable electronic and magnetic properties is of particular importance for their applications in nanoelectronics, but still faces big challenges. On the basis of first-principles calculations, here we predict that embedded silicene nanoflakes and nanoribbons can be realized by partly dehydrogenating a freestanding polysilane (Si6H6) sheet. Born-Oppenheimer molecular dynamics simulations indicate that the embedded silicene nanostructures show good thermal stability at 500 K. In particular, the embedded silicene nanostructures exhibit similar electronics properties to those of isolated ones. These findings imply a practical solution to produce embedded silicene nanostructures from partly dehydrogenated freestanding polysilane.

Original languageEnglish (US)
Pages (from-to)10401-10405
Number of pages5
JournalPhysical Chemistry Chemical Physics
Issue number16
StatePublished - 2017

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry


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