Two-dimensional Silicon-Carbon Compounds: Structure Prediction and Band Structures

Abstract

Materials research is currently one of the most interdisciplinary fields that drive scientific exploration of functional and usable structures. In addition to experimental approaches, computational studies are becoming ever more important in predicting compounds with desired properties. In particular two-dimensional materials have received enormous interest in recent years. Herein, we study the energy landscape of silicon-carbon compounds in two-dimensions. Predicting energetically (meta)stable structures is the foundation upon which in a second step the electronic structure of some selected networks is explored. We show how topology, geometry, and stoichiometry in the networks can be used as parameters to design 2D silicon carbide materials with tunable band structure, ranging from metallic, to semimetallic, and to finite bandgaps.