Total Bond Order Density as a Quantum Mechanical Metric for Materials Design: Application to Chalcogenide Crystals

Materials design for processing and application requires fundamental understanding of their properties based interatomic interaction. The use of the novel concept of total bond order density (TBOD) as a single quantum mechanical metric to characterize the internal cohesion of a crystal and correlate with the calculated physical properties is particularly appealing. This requires detailed first-principles calculation of the electronic structure, interatomic bonding and related properties. In this article, we use this new concept and apply it to chalcogenide crystals based on data obtained from 25 crystals: Ag2S, Ag2Se, Ag2Te, As2S3, As2Se3, As2Te3, As4Se4, Cu2S, Cu2Se, Cu2Te, Cu4GeS4, Cu2SnS3, Cu2SnSe3, GeS2, GeSe2, Ge4Se9, Sb2S3, Sb2Se3, Sb2Te3, SnS, SnSe, CdSe, CdTe, ZnSe, and ZnTe. Together with the calculated optical and mechanical properties, we demonstrate the efficacy of using this novel approach for materials design that could facilitate the exploration and development of new chalcogenide crystals and glasses. Moreover, the TBOD and its partial components (PBOD) could be the key descriptors in machine learning protocol for broader scale design when a large database is available.