【摘 要】
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Using the global particle-swarm optimization method and density functional theory, we predict a new stable two-dimensional layered material: MgSiP2 with a low-b
【机 构】
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Institute of Environment and Energy Catalysis,School of Materials Science and Chemical Engineering,X
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Using the global particle-swarm optimization method and density functional theory, we predict a new stable two-dimensional layered material: MgSiP2 with a low-buckled honeycomb lattice. Our HSE06 calculation shows that MgSiP2 is an indirect-gap semiconductor with a band-gap of 1.20 eV, closed to that of bulk silicon. More remarkably, MgSiP2 exhibits worthwhile anisotropy along with electron and hole carrier mobility. A ultrahigh electron mobility is even up to 1.29×104 cm2 V 1 s 1, while the hole mobility is nearly zero along the a direction. The large difference of the mobility between electron and hole together with the suitable band-gap suggest that MgSiP2 may be a good candidate for solar cell or photochemical catalysis material. Furthermore, we explore MgSiP2 as an anode for sodium-ion batteries. Upon Na adsorption, the semiconducting MgSiP2 transforms to a metallic state, ensuring good electrical conductivity. A maximum theoretical capacity of 1406 mAh/g, a small volume change (within 9.5%), a small diffusion barrier (～0.16 eV) and low average open-circuit voltages (～0.15 V) were found for MgSiP2 as an anode for sodium-ion batteries. These results are helpful to deepen the understanding of MgSiP2 as a nanoelectronic device and a potential anode for Na-ion batteries.
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