Investigations of point defect and interface in cg-N under high-pressure

The properties of cg-N with point defects and an interface are investigated based on the first-principles method. Our results show that at 0 GPa, stability cavities depends their size. A smaller cavity has higher than larger case. decomposition N2 molecules mainly occurs (110) surface cavity. However, process will be suppressed by applying high-pressure. For constructed surfaces, released low pressure, polymerization surfaces is triggered loading pressures 80–100 Gpa, giving rise to a stable polymerized interface, which also after decreasing pressure GPa. indicate existence polymeric nitrogen networks can enhance low-temperature.