First-principles investigations on MXene-blue phosphorene and MXene-MoS <sub>2</sub> transistors
Yuhong Zhou, Xia Zhuge, Peng An, Shiyu Du
Abstract
Abstract In the semiconductor industry, one of the most important steps in the development of electronic devices is the discovery of electrode materials that are suitable for ohmic contact. As a newly found type of 2D materials, MXenes have been explored as materials for use in field effect transistors (FETs) with promising performances, which urges for the underlying mechanisms to be understood. In this work, the behaviors of the 5–10 nm device models for monolayer blue phosphorene (BlueP) and MoS 2 with a MXene electrode are investigated using ab initio quantum transport simulations. Firstly, the interfacial properties of BlueP and MoS 2 in contact with M 3 C 2 T 2 (M = Ti, Zr, or Hf; T = F, OH, or O) MXene are studied. The results show that OH and some of the F functionalized MXenes form an n-type ohmic contact with BlueP or MoS 2 , while the O functionalized MXenes form a p-type ohmic contact with BlueP and MoS 2 . Accordingly, when the FET model is built with M 3 C 2 (OH) 2 electrodes, these FETs exhibit high on-currents due to the ohmic contacts with subthreshold swing between 100 ∼ 200 mV/decade, and high on/off ratios up to 10 6 at a bias voltage of 0.5 V. Our results imply that a FET with a sub-10 nm channel length can satisfy the requirements of both high performance and low power logic applications. The results from this study indicate that MXenes may act as the appropriate electrode for high-performance BlueP and MoS 2 FETs, which may provide new clues to guide the application of various 2D materials in electronics.