Computational prediction of phosphorene and graphene-like AsP3 monolayers

Abstract

Understanding and predicting the charge carriers in two-dimensional materials is critical for advancements in electronic devices. Numerous research efforts focus on optimizing their functionality to unveil their full potential for expected applications. 2D materials such as graphene exhibit unique electronic, mechanical, thermodynamic and transport characteristics, making them promising candidates for nano electronic devices. Herein, we report 2D phosphorene-like (P-AsP₃) and graphene-like arsenic tri phosphide (G-AsP₃) monolayers. Our findings reveal that both monolayers possess semiconducting nature, where P-AsP₃ exhibits a direct bandgap of 1.51 eV and is anisotropic in carrier transport, while G-AsP₃ possesses an indirect bandgap of 2.62 eV and is isotropic in carrier transport. The phonon dispersion curve and molecular dynamics (MD) simulations at 500 K confirm their dynamic and thermodynamic stability. Deformation potential theory (DPT) was applied to determine the carrier mobilities of electrons and holes along the x (armchair) and y (zigzag) directions. In the armchair direction, electron mobility significantly increases from 212 cm² V⁻¹ s⁻¹ in the P-AsP₃ monolayer to 1412 cm² V⁻¹ s⁻¹ in the G-AsP₃ monolayer, and for holes, it rises from 367 cm² V⁻¹ s⁻¹ to 1003 cm² V⁻¹ s⁻¹, respectively. A suitable bandgap and high carrier mobility highlight their potential for nanoelectronic devices.