Abstract The mechanical properties, electronic structure, and Raman spectra of o-LiB13C2 are investigated by first-principles calculations with density functional theory. There exist few available experimental or theoretical studies on the physical properties of o-LiB13C2. The calculated B/G 1.96 and μ 0.28 values indicate that o-LiB13C2 is a ductile ceramic material. The tensile strength of o-LiB13C2 along the [100], [010], and [001] directions are calculated to be 40.39GPa, 61.57GPa, 46.31GPa, respectively. The calculated band structures reveal that o-LiB13C2 is an indirect band gap semiconductor with a wide band gap about 3.32 eV (HSE06), which is in agreement with its crystals being colorless. Raman peaks of 219, 414, 965, and 1154 cm-1 represents the vibrations of Li atoms, non-B12 icosahedral B atoms, B12 icosahedrons, and C atoms, respectively. As a wide band gap semiconductor with great ductility, o-LiB13C2 may have a promising potential application in semiconductor fields.

中文翻译：

---

来自第一性原理计算的 o-LiB13C2 的机械性能、电子结构和拉曼光谱

摘要 利用密度泛函理论，通过第一性原理计算研究了o-LiB13C2的力学性能、电子结构和拉曼光谱。关于 o-LiB13C2 的物理性质，几乎没有可用的实验或理论研究。计算出的 B/G 1.96 和 μ 0.28 值表明 o-LiB13C2 是一种韧性陶瓷材料。o-LiB13C2沿[100]、[010]和[001]方向的拉伸强度计算分别为40.39GPa、61.57GPa、46.31GPa。计算出的能带结构表明 o-LiB13C2 是一种间接带隙半导体，具有约 3.32 eV 的宽带隙（HSE06），这与其晶体是无色的一致。219、414、965 和 1154 cm-1 的拉曼峰代表 Li 原子、非 B12 二十面体 B 原子、B12 二十面体和 C 原子的振动，分别。作为一种具有良好延展性的宽带隙半导体，o-LiB13C2 可能在半导体领域具有广阔的应用前景。