论文标题
预测2D网站的新颖阶段$ _2 $
Predicting A Novel Phase of 2D SiTe$_2$
论文作者
论文摘要
CDI $ _2 $结构中通常存在分层IV-VI $ _2 $化合物。使用Evolution算法和第一原理计算，我们预测了硅胶（站点$ _2 $）的新型分层结构，该结构比CDI $ _2 $相位更稳定。该结构具有大量形式的三斜晶单元，并表现出Si Atoms形成四面体键的趋势与TE原子形成六边形封闭式包装之间的竞争。研究了预测阶段的电子和振动特性。在2D半导体中，电子的有效质量很小，这对诸如现场效应晶体管等应用是有益的。计算振动拉曼和红外光谱以促进未来的实验研究
Layered IV-VI$_2$ compounds often exist in the CdI$_2$ structure. Using the evolution algorithm and first-principles calculations, we predict a novel layered structure of silicon ditelluride (SiTe$_2$) that is more stable than the CdI$_2$ phase. The structure has a triclinic unit cell in its bulk form and exhibits the competition between the Si atoms' tendency to form tetrahedral bonds and the Te atoms' tendency to form hexagonal close-packing. The electronic and vibrational properties of the predicted phase are investigated. The effective mass of electron is small among 2D semiconductors, which is beneficial for applications such as field-effect transistors. The vibrational Raman and IR spectra are calculated to facilitate future experimental investigations
