2D $\rm\bf {Be_{3}B_{2}C_{3}}$:a stable direct-bandgap semiconductor with record-breaking carrier mobility, $\rm\bf 8.1 \times 10^{5} cm^{2}V^{-1}s^{-1}$

Abstract

The Moore's law in the semiconducting industry has faltered as the three-dimensional (3D) Si-based transistors has approached their physical limit with the downscaling. The carrier mobility $\rm \mu $, critical to the device's performance, will be degraded when the thickness of Si is scaled into several nanometers. In contrast to the bulk counterpart, two-dimensional (2D) semiconductors can be scaled into atomic-layer thickness without dangling bonds, maintaining its intrinsic carrier mobility and going beyond the limits of Si-based electronics. Hence, the development of novel 2D semiconducting materials with high carrier mobility is the market demand as well as the scientific challenge. Here, we successfully designed 2D $\rm {Be_{3}B_{2}C_{3}}$ with planar hypercoordinate motif. It possesses the perfect planar skeleton with both pentacoordinate carbon and hexacoordinate boron moieties, which is the first reported material with such multi-hypercoordinate centers. Density functional theory (DFT) calculations prove that the $\rm {Be_{3}B_{2}C_{3}}$ monolayer has excellent structural and thermal stabilities as well as mechanical properties. Further investigations reveal that the $\rm {Be_{3}B_{2}C_{3}}$ monolayer has a strong ultrahigh Fermi velocity ($\rm 2.7 \times 10^{5} m/s$), suitable direct bandgap (1.97 eV), and high optical absorption coefficient ($\rm 10^{5}$). As a result, an unprecedented ultrahigh room-temperature carrier mobility ($\rm 8.1 \times 10^{5} cm^{2}V^{-1}s^{-1}$) with strong anisotropy is discovered, making $\rm {Be_{3}B_{2}C_{3}}$ monolayer a revolutionary candidate for future electronic and photovoltaic applications.