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Two-Dimensional Kagome Lattices Made of Hetero Triangulenes Are Dirac Semimetals or Single-Band Semiconductors
journal contribution
posted on 2018-11-30, 00:00 authored by Yu Jing, Thomas HeineHere
we discuss, based on first-principles calculations, two-dimensional
(2D) kagome lattices composed of polymerized heterotriangulene units,
planar molecules with D3h point group containing a B, C,
or N center atom and CH2, O, or CO bridges. We explore
the design principles for a functional lattice made of 2D polymers,
which involves control of π-conjugation and electronic structure
of the knots. The former is achieved by the chemical potential of
the bridge groups, while the latter is controlled by the heteroatom.
The resulting 2D kagome polymers have a characteristic electronic
structure with a Dirac band sandwiched by two flat bands and are either
Dirac semimetals (C center), or single-band semiconductorsmaterials
with either exclusively electrons (B center) or holes (N center) as
charge carriers of very high mobility, reaching values of up to ∼8
× 103 cm2 V–1 s–1, which is comparable to crystalline silicon.
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N centerB centercharge carriersπ- conjugation2 D kagome polymers2 D polymersCH 2Single-Band SemiconductorsDirac semimetalsfirst-principles calculationsDirac bandkagome latticesTwo-Dimensional Kagome LatticesHetero TriangulenesN center atombridge groupsD 3 h point groupDirac SemimetalsCO bridgesdesign principlespolymerized heterotriangulene units
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