2D semiconducting nanocarbons based on the asymmetrical assembly of acepentalene-like structural units

Computation has been extensively used to propose and investigate new strategies for arranging carbon on two-dimensional lattices. The goal is to find ways to modulate carbon's properties at the nanoscale to create new materials for broad applications. Graphene is the canonical 2D nanocarbon, but other structures with nonhexagonal rings feature attractive behaviors, including semiconducting properties, which are needed for the development of electronic devices at the nanoscale. Here, we propose a family of structures conceptually constructed from acepentalene-like building blocks. Unlike systems previously studied, the acepentalene units in these monolayers feature an asymmetric configuration. This structural specificity notably affects the electronic properties of the 2D lattices, which are semiconducting with a gap modulated by the linking hierarchy of the molecular units.