Electrical contact property and control effects for stable T(H)-TaS2/C3B metal–semiconductor heterojunctions

Abstract

Metal–semiconductor heterojunctions are the basis for developing new electronic devices. Here, T(H)-TaS₂/C₃B metal–semiconductor heterostructures are constructed by different phase T- and H-TaS₂ monolayers combined with the C₃B monolayer. The calculated corrected binding energies, phonon band structures, elastic constants, and molecular dynamics simulations indicated that both heterojunctions are highly stable, meaning that T(H)-TaS₂/C₃B heterojunctions possibly exist in experiments. The electronic property calculations showed that the intrinsic T(H)-TaS₂/C₃B heterojunction is an n(p)-type Schottky contact with a low Schottky barrier height (SBH), which is very important for the design of high-performance field-effect transistors. The electronic properties of the T(H)-TaS₂/C₃B heterojunctions can be controlled by varying the vertical strain and external electric field; however, the strain only resulted in a small change in the heterojunction SBH. Nevertheless, under external electrical field control, the T-TaS₂/C₃B heterojunction could manage a transition from an n-type Schottky contact to an n-type Ohmic contact and the H-TaS₂/C₃B heterojunction could be altered from a p-type Schottky contact to a p-type Ohmic contact. These findings provide theoretical insights into the electronic and electrical contact properties of the T(H)-TaS₂/C₃B heterojunction, which could be beneficial for developing n-type MOS and p-type MOS transistors.