Enhanced piezoelectricity in TiSXY monolayers based on electronegative polar moments effect

It is a challenge to find the relationship between the microscopic property of atoms in monolayers and the macroscopic piezoelectricity of monolayer. By first-principles calculation, we find not only the super-dipole moment (SDM) effect but also the electronegative polar moments (EPMs) effect, which can lead to the remarkable piezoelectricity in TiSXY monolayers. The SDM and EPM effects can deepen the understanding of the piezoelectric physical mechanism and provide the design strategy for ultrathin nano-devices.