Covalent nitrophenyl diazonium functionalized silicene for spintronics

A first-principles study

Jun Dai, Xiao C Zeng

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

We predict some novel electronic and magnetic properties of a functionalized silicene sheet by nitrophenyl diazonium (NPD) using first-principles calculations in the framework of density functional theory with dispersion corrections. Our calculations at the HSE06 level show that for the three coverage ratios of NPD considered in this work (i.e., NPD:Si = 1:8, 1:18 and 1:32), spin-polarized electronic structures can be always realized with NPD adsorption although the bandgap decreases upon reducing the NPD coverage ratio. The quasi-localized p<inf>z</inf> electrons of Si are identified to be responsible for the ferrimagnetism in these two-dimensional systems. Remarkably, the system with the NPD:Si = 1:8 ratio is predicted to be a bipolar magnetic semiconductor. As such, half-metallicity can be realized by applying a gate voltage with reversible spin polarization, making NPD-1/8 a potential candidate for future spintronic applications. This work offers a new tailor-made functionalization approach to realize magnetic semiconducting silicene.

Original languageEnglish (US)
Pages (from-to)17957-17961
Number of pages5
JournalPhysical Chemistry Chemical Physics
Volume17
Issue number27
DOIs
StatePublished - Jul 21 2015

Fingerprint

Magnetoelectronics
Ferrimagnetism
ferrimagnetism
Magnetic semiconductors
Spin polarization
Electronic properties
metallicity
Electronic structure
Density functional theory
Magnetic properties
Energy gap
density functional theory
electronic structure
magnetic properties
Adsorption
adsorption
Electrons
Electric potential
electric potential
polarization

ASJC Scopus subject areas

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

Cite this

Covalent nitrophenyl diazonium functionalized silicene for spintronics : A first-principles study. / Dai, Jun; Zeng, Xiao C.

In: Physical Chemistry Chemical Physics, Vol. 17, No. 27, 21.07.2015, p. 17957-17961.

Research output: Contribution to journalArticle

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