Polar iodate BiO(IO3): A two-dimensional ultrawide-bandgap semiconductor with high carrier mobility and robust piezoelectricity

Ultrawide-bandgap (UWBG) semiconductors, surpassing GaN with a bandgap of 3.4 eV, offer distinct advantages in high-temperature, high-frequency, and radiation-resistant applications. Specifically, two-dimensional (2D) UWBG materials play a crucial role in the miniaturization of practical devices. Here, employing first-principles calculations, we explore the properties of the polar iodate BiO(IO3) in its 2D monolayer configuration, boasting a bandgap of 3.61 eV. Our calculations confirm the feasibility of deriving 2D BiO(IO3) monolayer from its bulk counterpart while retaining structural stability at room temperature. The UWBG BiO(IO3) monolayer exhibits remarkable ultraviolet absorption, mechanical flexibility, and favorable electronic transport behavior. Notably, the estimated electron mobility reaches an impressive 1353.13 cm2 V−1 s−1. Importantly, the 2D structure of BiO(IO3) displays robust in-plane piezoelectricity without the odd–even effect commonly observed in other 2D piezoelectric materials. The piezoelectric coefficients d21 and d22 of monolayer reach high values of 13.87 and 16.66 pm V−1, respectively, surpassing or closely approaching those of most well-studied 2D systems. The direct stacking configuration enables 2D BiO(IO3) materials to maintain robust piezoelectricity at different thicknesses. Charge injection simulations validate the electromechanical conversion process, aligning well with its piezoelectric properties. This suggests the promising application potential of 2D BiO(IO3) in devices such as micro-electro-mechanical systems.