The effect of single-doping engineering on ferroelectric properties of α-In2Se2X: A density functional theory study

Tailoring the specific properties to practical applications by structural modification is of vital importance for the envisioned development of two-dimensional ferroelectric materials. Herein, a comprehensive investigation on the effects of single doping on the ferroelectric properties and electronic transport in a monolayer of a-In2Se3 was carried out via the combination of first-principles density functional theory calculations and electron-phonon coupling simulations. Our results show that single-doping in In2Se3 can reduce effective mass of carriers and thereby enhance the high carrier mobility potential of the material. Moreover, the ferroelectric phonon mode in single-doped In2Se2X features a lower scattering rate, associating with the single-doping atom, and indicates reduced hindrance to carrier transport during ferroelectric switching. Compared to pristine In2Se3, the obtained smaller ferroelectric barriers (<1 eV) of single-doped ones promote more promising ferroelectricity from the analysis of the ferroelectric soft mode. Interestingly, the observed variations in ferroelectric behaviors resulting from doping of different elements highlight the significance of single-doping in modifying the ferroelectric properties of monolayers. Furthermore, strain engineering results reveal that single doping obviously affects the dependence of gap on strains: linear relationship for doping ones and nonlinearity for pristine one. Our study provides valuable insights into achieving higher carrier mobility in these critical materials.