Hexabenzocoronene (HBC) is a prototype polycydic aromatic hydrocarbon that has emerged as a promising system for a variety of applications, such as photovoltaics and electronic transistors. Here, we use first-principles calculations to describe two key processes that can turn this semiconducting material into either an insulator or a metal. First, we show that complete hydrogenation of an HBC molecule is possible and leads to a large energy band gap, allowing the formation of insulating HBC crystals. We then show that intercalation of calcium atoms aligns HBC molecules into ordered one-dimensional stacks and induces a metallic character. Therefore, hydrogenation and Ca insertion could be used to create novel HBC-based systems with enhanced functionalities.
展开▼
