Computational Study of the C₂P₄Monolayer as a Stable Two-Dimensional Material with High Carrier Mobility: Implications for Nanoelectronic Devices

Two-dimensional (2D) materials with a suitable band gap, high thermal stability, good chemical stability, and superior carrier mobility have promising applications in nano electronics, but their practical applications are still hampered by technical obstacles. Developing new 2D materials is an effective way to solve the current dilemma. Here, based on first-principles theoretical calculations, we explored a 2D nanomaterial, C₂P₄, which consists of five-membered rings of carbon and phosphorus atoms. It is found that this nanomaterial is both mechanically and thermodynamically stable. Besides, it has both positive (0.34) and negative Poisson's ratios (-0.11) in the characteristic directions and can sustain tensile strain up to 20%. Moreover, the maximum electron and hole mobility of C₂P₄is 1913 and 460 cm²V^-1s^-1by using deformation potential theory (DPT) at room temperature, while the values decrease to 58 and 57 cm²V^-1s^-1by using self-energy relaxation time approximation within the framework of the Boltzmann transport equation at room temperature. These excellent properties provide C₂P₄with promising applications in nanoscale electronic devices, high-temperature electronics, flexible nanodevices, and sandwich panels for aircraft or automobiles, and so forth.