Bonding and electronics of the MoTe2/Ge interface under strain

Abstract

Understanding the interface formation of a conventional semiconductor with a monolayer of transition-metal dichalcogenides provides a necessary platform for the anticipated applications of dichalcogenides in electronics and optoelectronics. We report here, based on the density functional theory, that under in-plane tensile strain, a 2H semiconducting phase of the molybdenum ditelluride (MoTe2) monolayer undergoes a semiconductor-to-metal transition and in this form bonds covalently to bilayers of Ge stacked in the [111] crystal direction. This gives rise to the stable bonding configuration of the MoTe2/Ge interface with the ±K valley metallic, electronic interface states exclusively of a Mo 4d character. The atomically sharp Mo layer represents therefore an electrically active (conductive) subsurface δ-like two-dimensional profile that can exhibit a valley-Hall effect. Such system can develop into a key element of advanced semiconductor technology or a novel device concept.