Citation: Chunying Pu, Jiahui Yu, Ling Fu, Jia Wang, Houyong Yang, Dawei Zhou, Chaozheng He. Two-dimensional MgSiP₂ with anisotropic electronic properties and good performances for Na-ion batteries[J]. Chinese Chemical Letters, ;2021, 32(3): 1081-1085. doi: 10.1016/j.cclet.2020.08.042 shu

Two-dimensional MgSiP₂ with anisotropic electronic properties and good performances for Na-ion batteries

Chunying Pu ^{a, b} ,
Jiahui Yu ^{a, c} ,
Ling Fu ^{a, c} ,
Jia Wang ^{a, c} ,
Houyong Yang ^{a, c} ,
Dawei Zhou ^{b, *,} ,
Chaozheng He ^{a, c, **,}

a.
Institute of Environment and Energy Catalysis, School of Materials Science and Chemical Engineering, Xi'an Technological University, Xi'an 710021, China
b.
College of Physics and Electronic Engineering, Nanyang Normal University, Nanyang 473061, China
c.
Shaanxi Key Laboratory of Optoelectronic Functional Materials and Devices, School of Materials Science and Chemical Engineering, Xi'an Technological University, Xi'an 710021, China

^**

Received Date: 22 July 2020
Revised Date: 17 August 2020
Accepted Date: 25 August 2020
Available Online: 27 August 2020

Figures(4)

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.
- First-principles calculations,
- Two-dimensional MgSiP₂,
- Anode materials,
- Sodium-ion batteries,
- Carrier mobility
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Two-dimensional MgSiP2 with anisotropic electronic properties and good performances for Na-ion batteries

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Two-dimensional MgSiP₂ with anisotropic electronic properties and good performances for Na-ion batteries