Paper Title
Impurities In TALC, Single-Layer TALC and TALC-Graphene Heterostructures: An AB Initio Study

Talc is a layered compound that occurs as a mineral. Recently, single-and few-layer talc has been produced as a novel 2D material. In the present work, we report a first-principles study of the electronic structure of Fe and Al impurities in talc, single-layer talc and graphene-talc heterostructures. We find thatthe substitutional Fe impurity at the magnesium and silicon sites induces deep levels within the talc bandgap. The substitutional Al impurity at the Mg sites are shallow-like donors, and the substitutional Al at the Si site is a shallow acceptor. Among the investigated impurities, we find that the most probable dopant involved in the recently observed p-doping in talc-graphene heterostructures is the substitutional Al impurity at the Si site. Keywords - 2D Materials, Nanostructures, Nanomaterials, Talc, Graphene.