The data of the article“Regulating Electronic Properties of Novel Two-dimensional SixCy under External Strain”

The data mainly includes the atomic structure changes, band structure and bandgap changes, topological property analysis, and stress-strain curve data obtained from molecular dynamics simulations of the two-dimensional topological semi-metallic materials Si2C6 and Si12C20, as well as the two-dimensional high-order topological insulator material Si6C12 under different biaxial/uniaxial tensile and compressive strain conditions.

The data is obtained through first-principles calculations (DFT) based on density functional theory and classical molecular dynamics simulations (MD), and can be used for studying the strain-controlled electronic properties, topological phase transition behavior, and mechanical properties of two-dimensional SixCy materials.