Noncovalent conformational lock (NCL)
is a beneficial noncovalent
intramolecular interaction that assists in maintaining the molecular
planar conformation. Such a planar conformation is favorable for a
shorter molecular distance and higher molecular crystallinity, further
yielding a more efficient charge transfer and higher power conversion
efficiency (PCE). In this contribution, a pair of isomeric small-molecular
nonfullerene acceptors (THP-4F and HPT-4F) were designed and synthesized
based on the central core modification. HPT-4F with a negligible dihedral
angle of 0.23° showed a highly planar conformation, bathochromic
absorption, higher charge mobility, suppressed charge recombination,
and enhanced J
sc and fill factor, leading
to a PCE of 8.68%, nearly 8 times higher than 1.31% of its isomer
THP-4F. This work gives a clear view of NCLs and molecular planarity
for molecular design and efficient organic photovoltaic materials
by comparing two structural isomers’ totally different properties.