Computational Study of the C2P4 Monolayer as a Stable Two-Dimensional Material with High Carrier Mobility: Implications for Nanoelectronic Devices

作者：Liang, Jiayu; Chen, Yao; Bu, Saiyu; Song, Shiru; Yang, Jihui; Wang, Mingchao^*; Yuan, Qinghong^*

来源：ACS Applied Nano Materials, 2022, 5(5): 6972-6979.

DOI：10.1021/acsanm.2c00945

• C2P4
• first-principles calculation
• negative Poisson's ratios
• mechanical strength
• carrier mobility

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 C2P4 is 1913 and 460 cm(2) V-1 s(-1) by using deformation potential theory (DPT) at room temperature, while the values decrease to 58 and 57 cm(2) V-1 s(-1) by using selfenergy relaxation time approximation within the framework of the Boltzmann transport equation at room temperature. These excellent properties provide C2P4 with promising applications in nanoscale electronic devices, high-temperature electronics, flexible nanodevices, and sandwich panels for aircraft or automobiles, and so forth.

• 单位
  复旦大学