Three-dimensional acetylenic modified graphene for high-performance optoelectronics and topological materials

Abstract Seeking carbon phases with versatile properties is one of the fundamental goals in physics, chemistry, and materials science. Here, based on first-principles calculations, a family three-dimensional (3D) graphene networks abundant fabulous electronic properties, including rarely reported dipole-allowed truly direct band gap semiconductors suitable gaps (1.07–1.87 eV) as optoelectronic/photovoltaic topological nodal-ring semimetals, are proposed through stitching different layers acetylenic linkages. Remarkably, optical absorption coefficients some those semiconducting allotropes express possibly highest performance among all known to date. On other hand, states semimetals protected by time-reversal spatial symmetry present nodal rings helical loops patterns. Those newly revealed possess low formation energies excellent thermodynamic stabilities; thus, they not only host great potential application optoelectronics, photovoltaics, quantum etc., but also can be utilized catalysis, molecule sieves or Li-ion anode so on. Moreover, approach used here design novel may give more enlightenments create various applications.