Native defects and impurities in talcum quasi-2D layers

Abstract

Layered semiconductors have recently emerged as capable host materials for novel quantum applications ranging from phonics to sensing. Most studies have focused on artificial layered materials, such as hexagonal boron nitride and transitional dichalcogenides. Natural layered materials, such as talc and other silicates, have remained largely unexplored despite their desirable properties, e.g, wide direct bandgap, low concentration of optically active defects, and low abundance of nuclear spins. In this article, we carry out an extensive computational study on pristine and defected talcum layers and discuss their potential applications. After establishing the properties of bulk talc, we study the electronic structure, charge states, spin and optical properties of vacancy defects, metal, metalloid, and non-metallic impurities. We identify several color centers, electron paramagnetic resonance (EPR) centers, potential spin quantum bits, and dopants. These findings advance our understanding of defected talcum layers and point toward potential applications in quantum technologies.