Mechanical properties of diamane kirigami under tensile deformation

Kirigami, as an ancient Japanese paper-cutting and origami art, has been widely used in the study of tensile properties of 2D nanomaterials. Diamane—a 2D nanodiamond film—has excellent electrical, thermal, and mechanical properties, while its ductility is poor, so this paper focuses on the enhancement of the tensile properties of Diamane by Kirigami. In this study, the tensile mechanical properties and deformation mechanisms of Diamane Kirigami were simulated and analyzed using molecular dynamics by varying three geometrical parameters, namely, the degree of overlap, the cutting rate, and the aspect ratio of the Kirigami cuts. The results show that the fracture strain (200–250%) of Diamane Kirigami can be 7–8 times higher than that of pristine Diamane (zigzag: 26.1%, armchair: 17.6%). For Diamane Kirigami in the armchair chiral configuration, more stable mechanical properties and ductility can be obtained in all parameters of the design. The I-shaped cutout shape and the stretching in the armchair direction can help Diamane Kirigami to significantly reduce the stress concentration at the ends of the cut and to increase the fracture strain. In conclusion, it is found in this paper that Diamane Kirigami possesses higher fracture strain compared to pristine Diamane, which will potentially expand their applications in engineering nanodevices and nanoelectronics.