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

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DOI：https://doi.org/10.1016/j.apmt.2017.08.012

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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. The open-circuit voltages of 0.88–1.06 V and 0.94–0.09 V were predicted for Li and Na ions storages, respectively, which are desirable for commercial anodic materials. Interestingly, our calculations predict remarkably low diffusion energy barriers of 50 meV and 17 meV for Li and Na adatoms, respectively, promising to achieve ultrafast charging/discharging. The findings provided by this study can motivate further experimental and theoretical studies to probe new 2D crystals made from phosphor and transition metals with 2H and 1T atomic structures. Graphical abstract Download : Download high-res image (152KB) Download : Download full-size image