A DFT study of bandgap tuning in chloro-fluoro silicene
Uzair Ali Khan, M. Usman Saeed, Hosam O. Elansary, Ihab Mohamed Moussa, Aziz-Ur-Rahim Bacha, Y. Saeed
Abstract
. The calculated binding energies and phonon band structures confirm the stability of Cl-Si, Cl-F-Si, and F-Si. We also calculated the photocatalytic properties which show silicine has a good response to reduction, and the other materials to oxidation. A comparison of our current work to recent work in which graphene was functionalized with halides, is also presented and we observe that silicene is a much better alternative for graphene in terms of semiconductors and photovoltaics applications.
Topics & Concepts
SiliceneBand gapMaterials scienceDensity functional theoryOptoelectronicsNanotechnologyComputational chemistryGrapheneChemistryGraphene research and applicationsSilicon Nanostructures and PhotoluminescenceSemiconductor materials and devices