Electronic and magnetic properties of modified silicene/graphene hybrid: Ab initio study

Suman Chowdhury, Debnarayan Jana

Research output: Contribution to journalArticlepeer-review

8 Citations (Scopus)

Abstract

Among other two-dimensional (2D) novel materials, graphene and silicene both have drawn intense research interest among the researchers because they possess some unique intriguing properties which can change the scenario of the current electronic industry. In this work we have studied the electronic and the magnetic properties of a new kind of materials which is the hybrid of these two materials. Density functional theory (DFT) has been employed to calculate the relevant electronic and magnetic properties of this hybrid material. The pristine structure is modified by substitutional doping or by creating vacancy (Y-X, where one Y atom (Si or C) has been replaced by one X atom (B, N, Al, P or void)). The calculations have revealed that void systems are unstable while Si-B and Si-N are most stable ones. It has been noticed that some of these doped structures are magnetic in nature having induced mid-gap states in the system. In particular, Si-void structure is unstable yet it possess the highest magnetic moment of the order of 4 μBB being the Bohr magneton). The estimated band gaps of modified silicene/graphene hybrid from spin polarized partial density of states (PDOS) vary between 1.43–2.38 eV and 1.58–2.50 eV for spin-up and spin-down channel respectively. The implication of midgap states has been critically analysed in the light of magnetic nature. This study may be useful to build hybrid spintronic devices with controllable gap for spin up and spin down states.

Original languageEnglish
Pages (from-to)580-587
Number of pages8
JournalMaterials Chemistry and Physics
Volume183
DOIs
Publication statusPublished - 1 Nov 2016
Externally publishedYes

Keywords

  • Computer modelling and simulation
  • Electronic structure
  • Magnetic properties
  • Semiconductors

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