Tuning Spin Splittings in 2D Compounds

Materials databases have shown to be fundamental to workflows in Materials Informatics, serving as a starting point for the search of new materials and new physical insights. With the intent of contributing to the growing ecosystem of high-throughput databases of DFT calculations, here we provide a highly structured catalogue of spin splitting (SS) properties of 2D materials. SS effects, resulting from breaking of spin degeneracy, are the main target functionalities in spintronics applications. Identification and design of SS prototypes (Rashba, Dresselhaus and Zeeman) are fundamental, and mechanisms for the SS control are also indispensable for applications in devices. The growing number of proposed and fabricated 2D materials may offer novel routes for SS control. Here we used an inverse design process, based on the enabling design principles of SS, to select 437 materials from the C2DB database. DFT calculations with spin-orbit coupling were carried out to identify and classify them according to their SSs. The result is an extensive and descriptive catalogue of SSs, from which we employed a Bayesian analysis to investigate chemical and structural trends, contributing to a rationalized design of 2D materials and assessing the potential usage of the new generated data.