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- Title
A Novel Two-Dimensional ZnSiP 2 Monolayer as an Anode Material for K-Ion Batteries and NO 2 Gas Sensing.
- Authors
Pu, Chunying; Wang, Zhuo; Tang, Xin; Zhou, Dawei; Cheng, Jinbing
- Abstract
Using the crystal-structure search technique and first-principles calculation, we report a new two-dimensional semiconductor, ZnSiP2, which was found to be stable by phonon, molecular-dynamic, and elastic-moduli simulations. ZnSiP2 has an indirect band gap of 1.79 eV and exhibits an anisotropic character mechanically. Here, we investigated the ZnSiP2 monolayer as an anode material for K-ion batteries and gas sensing for the adsorption of CO, CO2, SO2, NO, NO2, and NH3 gas molecules. Our calculations show that the ZnSiP2 monolayer possesses a theoretical capacity of 517 mAh/g for K ions and an ultralow diffusion barrier of 0.12 eV. Importantly, the ZnSiP2 monolayer exhibits metallic behavior after the adsorption of the K-atom layer, which provides better conductivity in a period of the battery cycle. In addition, the results show that the ZnSiP2 monolayer is highly sensitive and selective to NO2 gas molecules.
- Subjects
DIFFUSION barriers; BAND gaps; GAS absorption &; adsorption; STORAGE batteries; GASES; MONOMOLECULAR films; ANODES; DIFFUSION
- Publication
Molecules, 2022, Vol 27, Issue 19, p6726
- ISSN
1420-3049
- Publication type
Article
- DOI
10.3390/molecules27196726