Exploring the application of Janus MoSi2N2P2 monolayers in nanodevices and …

The MA₂Z₄ family of materials exhibits excellent thermal and mechanical stability, unique electronic properties, and ultrahigh carrier mobility, rendering them highly promising for low-dimensional nanodevice applications. Using atomic substitution modeling, we computationally investigate the structural configurations of α₁- and α₂-phase in three monolayers: MoSi₂N₂P₂, Mo(SiNP)₂-A, and Mo(SiNP)₂-B. Our first-principles analysis reveals that these monolayers possess robust structural and mechanical stability alongside high carrier mobility, making them ideal candidates for next-generation nanoelectronics. Specifically, the simulations of pn-junction diodes based on Janus MoSi₂N₂P₂ monolayers demonstrate excellent rectification effects, while α₁-phase MoSi₂N₂P₂ pn-junction diodes exhibit negative differential resistance at finite bias. Furthermore, the pin-junction field-effect transistors show distinct behavior under positive and negative gate voltages, and the associated phototransistors display robust photovoltaic responses in the violet and ultraviolet regions, underscoring their significant optoelectronic potential. These results demonstrate the potential of Janus MA₂Z₄-based monolayers for future high-performance electronic and optoelectronic applications.