First-principles design of silicene/Sc2CF2 heterojunction as a promising candidate for field effect transistor

Abstract

Experimentally, it is challenging to epitaxially grow silicene on conventional semiconductor substrate. Here, we explore high-quality van de Waals silicene/Sc2CF2 heterojunction (HTJ) using first-principles calculations, and we predict that the Dirac cone of silicene maintains in the band gap of Sc2CF2 substrate. The nearly linear band dispersion of silicene with a sizable gap (36–48 meV) is obtained in all HTJs due to the sublattice symmetry broken by the intrinsic interface dipole. Remarkably, the band gap of all these HTJs can be effectively modulated by the interlayer spacing and strain. These findings are promising for high-performance FETs with high carrier mobilities operating at room temperature in nanoelectronics.