Theoretical realization of Mo2P, a novel stable 2D material with superionic conductivity and attractive optical properties

TL;DR

This study theoretically investigates Mo2P, a new 2D material, revealing its stability, metallic nature, high optical reflectivity, mechanical strength, and potential for energy storage applications.

Contribution

The paper introduces Mo2P as a novel stable 2D material with unique optical and mechanical properties, expanding the family of 2D materials with potential electronic and energy storage uses.

Findings

Mo2P is dynamically stable and withstands high temperatures.

Mo2P exhibits high reflectivity and metallic electronic structure.

It shows high tensile strength and elastic modulus.

Abstract

Mo2P as a new member of the advancing two-dimensional (2D) materials family has been theoretically identified in this study. We conducted extensive density functional theory calculations to explore the crystal structure, dynamical stability, mechanical response, electronic structure and optical properties. Mo2P was found to be metallic with the Fermi energy locating at the d bands of transition metal Mo. A high reflectivity of ~100% at low energies less than 1 eV was observed, introducing Mo2P as a potential candidate for photonic and optoelectronic applications such as transmitting electromagnetic waves devices. Our calculations confirm that the novel 2D structure is dynamically stable and can withstand at high temperatures including 1000 K. Mo2P was found to yield high tensile strength and elastic modulus of 12 GPa.nm and 56 GPa.nm, respectively. We particularly evaluated the application of Mo2P as an anode material for Li and Na-ion rechargeable batteries.