First-principles study of resistive random access memory based on single-layer black phosphorous resistive layer

In this work, Ti3C2/single-layer black phosphorus (BP)/Ti3C2 resistive random access memory (RRAM) was studied based on the first-principles theory. First, after determining the size of the material, the Ti3C2/BP(100) interface was built. By studying the electrostatic potential of the interface, it was found that there was a Schottky barrier at the interface, and the barrier height was obtained by calculating the work function and the band structure of the interface. Next, a Ti3C2/BP(100)/Ti3C2 RRAM device was designed based on the mechanism of the Schottky barrier at the interface. The bipolar switching characteristics were confirmed after calculating the I–V curve of the device, in which the turn-on threshold voltage is about 1.5 V, the turn-off threshold voltage is about 0.5 V, and the switch ratio is greater than 105. However, there are still shortcomings such as insufficient drive current. So, in the end, the optimization program is determined through a series of studies of device doping and vacancy, and it is found that after a certain concentration of Mg atoms are adsorbed, the conductivity of the resistive switching layer can be increased, the interface barrier can be adjusted, and the device performance such as the turn-on voltage, drive current, and switching ratio can be improved. This work may have guiding significance and value for the experimental research of manufacturing a new two-dimensional material RRAM.