Abstracts Book - IMRC 2018

• SD1-O004 Invited Talk
RATIONAL DESIGN PRINCIPLES FOR SINGLE-BAND
SEMICONDUCTORS BASED ON HETERO-TRIANGULENE TWO-
DIMENSIONAL POLYMERS
Thomas Heine 1
1 Technische Universität Dresden, Department of Chemistry, Germany.
Hetero-triangulenes with D3h symmetry, planar molecules containing a B, C or
N centre atom and CH2, O or CO bridges, can be surface-polymerized to form
single-layer honeycomb structured two-dimensional covalent-organic
frameworks. We show here, based on first-principles calculations, that these
two-dimensional polymers are either Dirac semimetals (C centre), or single-band
semiconductors - materials with either electrons (B centre) or holes (N centre)
as charge carriers of very high mobility, reaching up to ~8×10 3 cm 2 V -1 s -1 , slightly
less than the electron mobility in crystalline silicon. Intermolecular conjugation,
controlled by the bridge groups, facilitates interaction between the triangulene
centre atoms over distances of 1 nm. Photocatalytic water splitting is one
possible application of the presented semiconducting 2D polymers, as they have
high surface area, are expected to be water-stable, have high absorbance in the
visible and near ultra-violet, and band edges that match the photoelectrode
potential requirements.
Acknowledgment:
We thank the Marie S. Curie program for an Individual Fellowship and ZIH
Dresden for computational resources.
Keywords: 2D COF, photocatalytic water splitting, single-band semiconductors
Presenting authors email: thomas.heine@uni-leipzig.de