Phonon and electronic properties of semiconducting silicon nitride bilayers

Abstract

The two-dimensional (2D) IV-V semiconductors have attracted much attention due to their fascinating electronic and optical properties. In this work, we predicted three phases of silicon nitrides, denoted $\alpha$-Si$_{2}$N$_{2}$, $\beta$-Si$_{2}$N$_{2}$, and $\gamma$-Si$_{4}$N$_{4}$, respectively. Both $\alpha$-Si$_{2}$N$_{2}$ and $\beta$-Si$_{2}$N$_{2}$ consist of two buckled SiN sheets, and $\gamma$-Si$_{4}$N$_{4}$ consists of two puckered SiN sheets. It is challenging to transform between $\alpha$-Si$_{2}$N$_{2}$ and $\beta$-Si$_{2}$N$_{2}$ because of the high energy barrier. The three dynamically stable bilayers are semiconductors with fundamental indirect band gaps from 0.25 eV to 2.92 eV. As expected, only the s and p orbitals contribute to the electronic states, and the pz orbitals dominate near the Fermi level. Furthermore, insulator-metal transitions occur in $\alpha$-Si$_{2}$N$_{2}$ and $\beta$-Si$_{2}$N$_{2}$ under the biaxial strain of 16%. These materials perhaps have potential applications in microelectronics and spintronics.