Theoretical Study On The Electrical And Mechanical Properties Of Mxene Multilayer Structures Through Strain Regulation

Since it has been shown that the electronic properties of the multilayer Ti2CO2 can be efficiently manipulated by strain and that the multilayer configurations could be applied in strain sensors, more MXene materials deserve further investigations based on their excellent performance and a wide range of potential applications. In this work, the theoretical study on the electronic characteristics of different MXene multilayer structures under strains is carried out using first principles calculations. The calculation results show that Ti2CF2 and Ti2C(OH)(2) remains metallic under different strains, and thus the oxygen terminated Ti2C MXene might be more suitable for application in pressure sensing devices. Moreover, strain stress curves and electronic structures under strains are calculated. From the results, the conversion from semiconductors to metals for Hf2CO2 and Zr2CO2 is determined to be allowed under compressive strains. Therefore, the current in a device can be more readily controlled using Hf2CO2 and Zr2CO2 than Nb2CO2 and V2CO2 under pressures in an appropriate range. It is expected that the current study can provide new clues for expanding the potential applications of MXenes such as in pressure sensors and flexible electronic devices.