  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.
