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Here, we have identified the monolayer phase of Bi2O2Se as a promisingtwo-dimensional semiconductor with ultra-high carrier mobility and giantelectric polarization. Due to the strong reconstruction originated from theinterlayer electrostatic force, we have applied structure prediction algorithmsto explore the crystalline geometry of Bi2O2Se monolayer with the lowest totalenergy. Considering Se and Te belong to the same group, Bi2O2Te monolayer isalso investigated based on a similar scheme. Further calculations suggest thatthe high carrier mobility is maintained in the monolayer phase and the moderateband gap will lead to the strong optical absorption in the visible lightregion. In particular, the electron mobility in Bi2O2Te can reach as high as3610 cm2V-1s-1 at room temperature, which is almost ten times of conventionaltransition metal dichalcogenides (TMD) family. Because of the strong structuralanisotropy, a remarkable spontaneous in-plane and out-of-plane electricpolarization is additionally revealed along with significant piezoelectricproperties, endowing them as promising candidates in the area of photovoltaicsolar cells, optoelectronic materials and field effect transistors.

Anisotropic Bi2O2Se(Te) Monolayer: Realizing Ultra-High Carrier Mobility and Giant Electric Polarization in Two-Dimension