Ideal Strength and Effect of Strain on Electronic Properties of 2D Anisotropic B \(_{2}\) P \(_{6}\) Material
摘要
Anisotropic 2D materials offer significant potential for applications in advanced nanodevices. In this paper, we explore the mechanical properties of the 2D B \(_2\) P \(_6\) material and reveal its pronounced anisotropic behavior based on density functional theory (DFT). The ideal strength of B \(_2\) P \(_6\) is determined to be 7.41 N/m along the armchair direction and 9.57 N/m along the zigzag direction, demonstrating its directional dependence under strain. Furthermore, B \(_2\) P \(_6\) is characterized as a direct semiconductor with a band gap of 0.31 eV. When subjected to tensile strain, its electronic properties exhibit notable tunability. In the armchair direction, the band gap decreases to 0.26 eV at \(\varepsilon _x = 0.04\) , while in the zigzag direction, it initially increases to 0.33 eV at \(\varepsilon _y = 0.04\) before decreasing to 0.3 eV at \(\varepsilon _y = 0.08\) . These findings provide meaningful insights into the strain-engineered electronic properties of B \(_2\) P \(_6\) monolayer, emphasizing their significance in guiding the synthesis process and exploring related application prospects.