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

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.

arXiv commentApplied Materials Today 2017

References in corpus (16)

• Electric Field Effect in Atomically Thin Carbon Films
• Van der Waals heterostructures
• Black phosphorus field-effect transistors
• Detection of Individual Gas Molecules Absorbed on Graphene
• Energy gaps, topological insulator state and zero-field quantum Hall effect in graphene by strain engineering
• High Electron Mobility, Quantum Hall Effect and Anomalous Optical Response in Atomically Thin InSe
• Electronic properties and applications of MXenes: a theoretical review
• Molecular Doping of Graphene
• High Efficiency Graphene Solar Cells by Chemical Doping
• Excitonic Effects on the Optical Response of Graphene and Bilayer Graphene
• Application of silicene, germanene and stanene for Na or Li ion storage: A theoretical investigation
• First-principles investigation of mechanical properties of silicene, germanene and stanene
• Charge Transport in Polycrystalline Graphene: Challenges and Opportunities
• Transport properties of 2D graphene containing structural defects
• Flat borophene films as anode materials for Mg, Na or Li-ion batteries with ultra high capacities: A first-principles study
• Anisotropic mechanical and optical response and negative Poissons ratio in Mo2C nanomembranes revealed by first-principles simulations

Cited by in corpus (3)

• 2D Hydrogenated graphene-like borophene as a high capacity anode material for improved Li/Na ion batteries: A first principles study
• Tuning electronic and optical properties of free-standing Sn2Bi monolayer stabilized by hydrogenation
• Planar penta-transition metal phosphide and arsenide as narrow-bandgap semiconductors from first principle calculations