2,145 research outputs found
Absence of stable atomic structure in fluorinated graphene
Based on the results of first-principles calculations we demonstrate that
significant distortion of graphene sheets caused by adsorption of fluorine
atoms leads to the formation of metastable patterns for which the next step of
fluorination is considerably less energetically favorable. Existence of these
stable patterns oriented along the armchair direction makes possible the
synthesis of various CFx structures. The combination of strong distortion of
the nonfluorinated graphene sheet with the doping caused by the polar nature of
C-F bonds reduces the energy cost of migration and the energy of migration
barriers, making possible the migration of fluorine atoms on the graphene
surface as well as transformation of the shapes of fluorinated areas. The
decreasing energy cost of migration with increasing fluorine content also leads
to increasing numbers of single fluorine adatoms, which could be the source of
magnetic moments.Comment: 16 pages, 6 figures (one figure added), accepted in PCC
Atomic and electronic structure of nitrogen- and boron-doped phosphorene
First principle modeling of nitrogen- and boron-doped phosphorene
demonstrates the tendency toward formation of highly ordered structures.
Nitrogen doping leads to the formation of -N-P-P-P-N- lines. Further
transformation to -P-N-P-N- lines across the chains of phosphorene occurs with
increasing band gap and increasing nitrogen concentration, which coincides with
the decreasing chemical activity of N-doped phosphorene. In contrast to the
case of nitrogen, boron atoms prefer to form -B-B- pairs with the further
formation of -P-P-B-B-P-P- patterns along the phosphorene chains. The low
concentration of boron dopants converts the phosphorene from a semiconductor
into a semimetal with the simultaneous enhancement of its chemical activity.
Co-doping of phosphorene by both boron and nitrogen starts from the formation
of -B-N- pairs, which provide flat bands and the further transformation of
these pairs to hexagonal BN lines and ribbons across the phosphorene chains.Comment: 21 pages, 8 figures, 2 tables, to appear at PCC
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