Embedded silicene nanostructures in partly-dehydrogenated polysilane

Abstract

Developing freestanding silicene nanostructures with tunable electronic and magnetic properties is of particular importance for their applications in nanoelectronics, but still faces big challenges. On the basis of first-principles calculations, here we predict that embedded silicene nanoflakes and nanoribbons can be realized by partly dehydrogenating a freestanding polysilane (Si₆H₆) sheet. Born–Oppenheimer molecular dynamics simulations indicate that the embedded silicene nanostructures show good thermal stability at 500 K. In particular, the embedded silicene nanostructures exhibit similar electronics properties to those of isolated ones. These findings imply a practical solution to produce embedded silicene nanostructures from partly dehydrogenated freestanding polysilane.