Graphite–hexagonal diamond hybrid with diverse properties

Abstract

The recently discovered graphite–diamond hybrid materials (Gradia) with mixed sp2- and sp3-hybridizations have opened up a new direction in carbon allotropes research. Herein, we reported Gradia-HZ, constituted by interfaced graphite and hexagonal diamond parts in the unit cell, which demonstrates distinct electronic and mechanical properties. With the modulation of graphite width, Gradia-HZ exhibits unexpected topological nodal-line semimetal, semiconductor, and normal metal integrating with a distinctive Quasi-1D electronic transport capability based on first-principles calculations. More interestingly, pressure-induced graphite phase transformation might be an implementable and effective method to regulate the structure and physical properties of Gradia-HZ. The discovery of rich and peculiar physical properties in Gradia-HZ, e.g., high-conductivity metals, semiconductors with variable bandgap, and topological semimetals, will arouse great research interest to graphite–diamond hybrid materials, to promote their development and application in advanced devices.