Electronic and mechanical properties of C/Si phases with sp(2) and sp(3) hybridization: A first-principles study Academic Article uri icon

abstract

  • A first-principles approach is utilized to systematically investigate the electronic and mechanical properties of SiC3/Si3C phases with sp2 and sp3 hybridization. In the SiC3 phases, electronic states around the Fermi level mainly originate from the C-2p orbitals, whereas in the case of Si3C phases, it is the C-2p and Si-3p orbitals. Cm-SiC3 and Cmc21-SiC3 show metallic properties arising from sp2-hybridized components. P4m2-Si3C exhibits good ductility and metallic properties due to the formation of conductive sublattices as a result of the distribution of valence electrons in three-dimensional C and Si frameworks. Furthermore, the semiconducting P4m2-SiC3 phase is a superhard material with a remarkable hardness of 47.14 GPa. In general, SiC3 phases exhibit higher brittleness due to sp3-hybridized C atoms while Si3C phases are more ductile.

published proceedings

  • AIP ADVANCES

author list (cited authors)

  • Bu, H., Zheng, H., Zhou, H., Zhang, H., Yang, Z., Liu, Z., & Tan, X.

citation count

  • 0

complete list of authors

  • Bu, Hongxia||Zheng, Haibin||Zhou, Hongcai||Zhang, Hongyu||Yang, Zaifa||Liu, Zhie||Tan, Xia

publication date

  • July 2018