Band gap modification in doped MXene: Sc2CF2

Erdem Balci*, Ünal Özden Akkuş, Savas Berber

*Bu çalışma için yazışmadan sorumlu yazar

Araştırma sonucu: Dergiye katkıMakalebilirkişi

93 Atıf (Scopus)

Özet

We report the modification of the band gap in the Sc2CF2 MXene monolayer through C atom substitution by Si, Ge, Sn, F, S, N, B, and B + N. Our geometry optimizations, total energy and electronic structure calculations are performed in Density Functional Theory. We find that Si, Ge, Sn, B, and B + N doped Sc2CF2 monolayers remain semiconducting with band gap values ranging from 0.55 eV to 0.24 eV. Thus, it is possible to obtain several different band gap values. Semiconductor to metal transition is observed in F, S, and N doped monolayers as well as in C monovacancy. In the B doped system, spin polarization due to the half filling of a defect band is observed. Our total energy results indicate that the substitutional dopings of the MXene monolayer by F, N, S, and B + N are favorable, and energy penalties for Si, Ge, and Sn are not formidable. On the other hand, the substitution in the bulk Sc2AlC MAX phase, the precursor of the Sc2CF2 monolayer, is exothermic for all our substituents. C substitution in the Sc2CF2 MXene monolayer is a powerful and feasible tool to adjust the electronic properties.

Orijinal dilİngilizce
Sayfa (başlangıç-bitiş)5956-5961
Sayfa sayısı6
DergiJournal of Materials Chemistry C
Hacim5
Basın numarası24
DOI'lar
Yayın durumuYayınlandı - 2017
Harici olarak yayınlandıEvet

Bibliyografik not

Publisher Copyright:
© 2017 The Royal Society of Chemistry.

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