Three non-metallic carbon materials with comparable electrical conductivity to metals

Abstract

Carbon materials with metallic properties are very worthy of research because they possess electrical and thermal conductivity and huge application potential in the manufacturing of electronic equipment, aviation, and industry. By means of first-principles calculations, three metallic carbon allotropes with outstanding physical characteristics were designed in this work. These three carbon phases, denoted as mP20, mP22 and mP24 carbon, contain 20, 22, and 24 carbon atoms in each unit cell, respectively. The relevant enthalpies of mP20, mP22 and mP24 carbon are more favorable than those of P4mmm C24, TY‑carbon and T‑carbon. In addition, the electronic band structures indicate that mP20, mP22 and mP24 carbon are all metallic. Furthermore, their band decomposed charge density also proves that these three carbon materials can conduct electricity in the [001] direction. More interestingly, the electrical conductivities of mP22 and mP24 in the [001] direction are comparable to those of metallic Pt at the same reference temperature of 300 K. The X-ray diffraction patterns have been studied and can be used for future experimental verification.