Nanoporous carbon foam structures with excellent electronic properties predicted by first-principles studies

Nanoporous carbon foams (CFs), which are formed by the interconnection of graphene stripes and sp(3) hybridized carbon junctions, have attracted great attention owing to their potential applications. However, the structural diversity makes it hard to experimentally gain accurate structural information. By performing first-principles calculations, we propose nanoporous CFs, which are based on the sixfold-wing graphene nanoribbons (SWGNRs), and systematically study their stabilities, mechanical properties, and electronic properties. The results show that the new CF networks are chemically, dynamically, and mechanically stable, and the stabilities are enhanced as the pore size is increased. More importantly, the CFs well-inherit the size-dependent electronic properties of GNRs, and overcome the instabilities and edge effects of GNRs. The superior structural, mechanical, and electronic properties make the gamma-CFs potential candidates for application in electronic and thermoelectric devices, hydrogen and energy storage, and molecular screening. (C) 2017 Elsevier Ltd. All rights reserved.