Abstract
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.
Published Version
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