Predicting a Novel Phase of 2D SiTe(2)

[Image: see text] Layered IV–VI(2) compounds often exist in a 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. The atomic arrangement indicates 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 an electron is small among two-dimensional (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.