Excellent energy absorption properties of the thermoelectric material Schwarzites Cn

Carbon nanotubes exhibit excellent mechanical properties and hold immense promise for diverse applications. Based on the first nature principle, we investigate the mechanical properties, thermoelectric properties, and energy absorption behavior of the three-dimensional carbon cage thermoelectric material Schwarzites C_n under uniaxial tensile and compressive loading. Our investigation unveils that Schwarzites C_n possess a robust compressive strain threshold, enduring deformation by more than 50%. The large pore structure and multiple ring defects of Schwarzites result in a maximum Young’s modulus (Schwarzites C₁₁) of 91.01 Gpa. The specific energy absorption (SEA) values indicate that Schwarzites C_n can be used as a good energy-absorbing material, with an SEA of 55.89 MJ/kg for Schwarzites C₆ at 50% strain in uniaxial compression. At 300 K, Schwarzites C₈ with the highest zT (4.5) increases its zT to 4.83 at 5% tensile strain, an increase of 7.3%. The maximum increase in zT is observed in Schwarzites C₉, from 0.249 to 0.34, with an increase of 36.5%. This study opens up ideas for the design and application of outstanding mechanical performance carbon materials by deriving three-dimensional carbon cage structures from carbon nanotubes.