Controllable electrical characteristic of Ti3C2T2/MoS2 (T = OH, F, O) interfaces for high performance electronics: Insights from first-principles

Abstract

Two-dimensional (2D) semiconductors have shown competitive potential for applications into beyond‑silicon electronics. However, the controllable electrical characteristic of metal-semiconductor interfaces is still a challenge for high performance electronics due to Fermi level pinning. To explore Ti3C2T2/MoS2 (T = OH, F, O) for high performance electronics, the vertical electric field and interlayer distance are adopted here to regulate the electrical characteristic of interfaces based on the first-principles calculations. Though this, the electrical characteristic of Ti3C2O2/MoS2 and Ti3C2F2/MoS2 are more sensitive to electric field or interlayer distance than that of Ti3C2(OH)2/MoS2. Especially, the negative electric field with larger than −0.2 V/Å makes Ti3C2O2/MoS2 interface change from p-type Schottky to n-type Schottky contact. Furthermore, the Ti3C2O2/MoS2 interface can not only switch from p-type Schottky to n-type Schottky contact, but also from p-type Schottky to p-type Ohmic contact by varying interlayer distance. Moreover, the tunneling barriers of all interfaces are more sensitive to interlayer distance than to electric field. This work provides vital insights for high-performance electronics of Ti3C2T2/MoS2 (T = OH, F, O) in experiments.