Embedded silicene nanostructures in partly-dehydrogenated polysilane

Xiuling Li, Xiao Cheng Zeng, Xiaojun Wu

Research output: Contribution to journalArticle

Abstract

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
Volume19
Issue number16
DOIs
StatePublished - Jan 1 2017

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Polysilanes
polysilanes
Nanostructures
electronics
Electronic properties
thermal stability
molecular dynamics
magnetic properties
Carbon Nanotubes
Nanoelectronics
Molecular dynamics
Magnetic properties
Thermodynamic stability
simulation
Computer simulation

ASJC Scopus subject areas

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

Cite this

Embedded silicene nanostructures in partly-dehydrogenated polysilane. / Li, Xiuling; Zeng, Xiao Cheng; Wu, Xiaojun.

In: Physical Chemistry Chemical Physics, Vol. 19, No. 16, 01.01.2017, p. 10401-10405.

Research output: Contribution to journalArticle

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