oI20-carbon: A new superhard carbon allotrope

摘要

A new orthorhombic carbon crystal denoted oI20-carbon possessing the Immm space group was designed. Its structure is formed by stacking of a cage structure, which consists of 32 carbon atoms. Its stability and structural, mechanical and electronic properties were investigated by first-principles simulations. Density functional theory calculations show that this new carbon allotrope is thermodynamically stable (even more stable than synthesized T-carbon and supercubane). Ab initio molecular dynamics (AIMD) simulations show that it can maintain the structure above a temperature of 1000 K, indicating its excellent thermal stability. oI20-carbon can also maintain dynamic stability under a high pressure of 100 GPa. It is an anisotropic superhard material with a Vickers hardness of 46.62 GPa. Notably, the cage structure gives it a low density, which has a really small value among superhard carbon allotropes. In addition, it is worth noting that oI20-carbon has an indirect ultrawide band structure with a bandgap of 4.55 eV (HSE06), which is higher than that of most previously reported superhard carbon allotropes. All these outstanding properties show that it is a potential material for high-temperature, high frequency electronic devices and the aerospace industry.