A Novel Two-Dimensional ZnSiP2 Monolayer as an Anode Material for K-Ion Batteries and NO2 Gas Sensing

Chunying Pu; Zhuo Wang; Xin Tang; Dawei Zhou; Jinbing Cheng

doi:10.3390/molecules27196726

A Novel Two-Dimensional ZnSiP₂ Monolayer as an Anode Material for K-Ion Batteries and NO₂ Gas Sensing

Molecules. 2022 Oct 9;27(19):6726. doi: 10.3390/molecules27196726.

Authors

Chunying Pu¹, Zhuo Wang², Xin Tang³, Dawei Zhou¹, Jinbing Cheng¹

Affiliations

¹ Henan International Joint Laboratory of MXene Materials Microstructure, College of Physics and Electronic Engineering, Nanyang Normal University, Nanyang 473061, China.
² College of mechanical and electrical engineering, Nanyang Normal University, Nanyang 473061, China.
³ College of Material Science and Engineering, Guilin University of Technology, Guilin 541004, China.

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.

Keywords: K-ion batteries; first-principles calculations; gas sensing; two-dimensional ZnSiP2.

Grants and funding

grant No. U1904612/National Natural Science Foundation of China