A Novel Two-Dimensional ZnSiP<sub>2</sub> Monolayer as an Anode Material for K-Ion Batteries and NO<sub>2</sub> Gas Sensing

oleh: Chunying Pu, Zhuo Wang, Xin Tang, Dawei Zhou, Jinbing Cheng

Format: Article
Diterbitkan: MDPI AG 2022-10-01

Deskripsi

Using the crystal-structure search technique and first-principles calculation, we report a new two-dimensional semiconductor, ZnSiP<sub>2</sub>, which was found to be stable by phonon, molecular-dynamic, and elastic-moduli simulations. ZnSiP<sub>2</sub> has an indirect band gap of 1.79 eV and exhibits an anisotropic character mechanically. Here, we investigated the ZnSiP<sub>2</sub> monolayer as an anode material for K-ion batteries and gas sensing for the adsorption of CO, CO<sub>2</sub>, SO<sub>2</sub>, NO, NO<sub>2</sub>, and NH<sub>3</sub> gas molecules. Our calculations show that the ZnSiP<sub>2</sub> monolayer possesses a theoretical capacity of 517 mAh/g for K ions and an ultralow diffusion barrier of 0.12 eV. Importantly, the ZnSiP<sub>2</sub> 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 ZnSiP<sub>2</sub> monolayer is highly sensitive and selective to NO<sub>2</sub> gas molecules.