Electromechanical Properties of GaN Monolayer
摘要
In this research, we focus on determining the electromechanical properties of the Gallium Nitride (GaN) material using density functional theory (DFT). The GaN monolayer exhibits structural stability through two tests of elastic constants and phonon dispersions. Obtained results show that the GaN structure is quite durable with the highest mechanical fracture strain up to 24%. In the elastic domain, the soft mechanical properties of the GaN monolayer are isotropic, and the polar contours of elastic parameters are perfect circles. Besides, we find out that the GaN monolayer is a semiconductor material and energy band structures have the indirect behavior. Under the impacts of mechanical strains on the lattice crystal, the GaN monolayer’s bandgap energy tends to gradually decline compared to the equilibrium state. At the uniaxial strains of 24% along the x-axis and 18% along the y-axis, the bandgap energy decreases by 100% and 90%, respectively. Thereby, the characteristics of the high semiconductor ability of the GaN monolayer as well as great potential in replacing silicone semiconductors in future are shown.