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Condensed Matter > Materials Science
Title: Phonon and electronic properties of semiconducting silicon nitride bilayers
(Submitted on 10 Jul 2017 (v1), last revised 31 Mar 2024 (this version, v2))
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.
Submission history
From: Wanxing Lin [view email][v1] Mon, 10 Jul 2017 12:20:17 GMT (1817kb)
[v2] Sun, 31 Mar 2024 12:46:55 GMT (2199kb)
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