Novel polymeric phases proposed by cold-pressing SiC tubes

Abstract

A detailed structural evolution behavior of SiC single-wall nanotubes (SiC SWNTs) under high-pressure is studied by using density functional theory. We proposed four new polymeric phases (hP4-SiC, hP48-SiC, oI32-SiC and oA40-SiC), which possess the high stability, outstanding electronic and mechanical properties. The hP4-SiC, hP48-SiC and oA40-SiC are indirect band gap semiconductors, while the oI32-SiC is direct band gap semiconductor. The exhibited suitable band gap (∼3.1 eV) allows hP4-SiC, hP48-SiC, oI32-SiC and oA40-SiC as the potential blue-laser diodes materials. The Si–C bond in four new structures is the strong covalent bond in sp3 hybridization, which results in their high stability and hardness. The exhibited high decomposition temperature and high hardness make them as the potential high temperature abrasive materials. The stacking way of different rings in structures and atomic arrangement configurations of C and Si atoms in rings induce the anisotropic stiffness of polymeric structures. The analysis of x-ray diffraction, Raman and infrared radiation spectra is performed for a guideline of their synthesis in experiment. These results would help to understand the structural evolution of SiC SWNTs under high pressure and contribute to develop the high hardness and temperature materials.