Layered IV-VI2 compounds often exist in the CdI2 structure. Using the evolution algorithm and first-principles calculations, we predict a novel layered structure of silicon ditelluride (SiTe2) that is more stable than the CdI2 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
@article{arxiv.2004.11481,
title = {Predicting A Novel Phase of 2D SiTe$_2$},
author = {Romakanta Bhattarai and Xiao Shen},
journal= {arXiv preprint arXiv:2004.11481},
year = {2020}
}