Predicting A Novel Phase of 2D SiTe${}_2$

Abstract

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

References in corpus (10)

• Electric Field Effect in Atomically Thin Carbon Films
• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Atomically thin MoS2: A new direct-gap semiconductor
• Black phosphorus field-effect transistors
• Phosphorene: A New 2D Material with High Carrier Mobility
• High-mobility transport anisotropy and linear dichroism in few-layer black phosphorus
• Ultrathin epitaxial graphite: 2D electron gas properties and a route toward graphene-based nanoelectronics
• Two and one-dimensional honeycomb structures of silicon and germanium
• Ultralow lattice thermal conductivity and electronic properties of monolayer 1T phase semimetal SiTe2 and SnTe2
• Temperature dependent dynamics of photoexcited carriers of Si2Te3 nanowires