Unveiling the multifaceted stability of a two-dimensional GeN3 monolayer: A potential anode for alkali-ion battery applications

Lithium (Li) and sodium-ion batteries (SIBs) operate on similar principles and are highly effective for energy storage applications. Over the past decade, the use of two-dimensional (2D) materials as both the LIBs and SIBs anode has made remarkable progress due to their unique layered structures, extensive planar surfaces, and abundantly accommodating active sites. Using first-principles calculations (DFT), we examined the surface chemistry and important related parameters of a two-dimensional monolayer GeN₃ for its application as a potential anode material for LIBs and SIBs. GeN₃ monolayer exhibits robust thermodynamic stability up to 1000 K, according to ab initio molecular dynamics (AIMD) simulations. Moreover, Li and Na show strong binding interactions with one of the favorable sites on the GeN₃ monolayer, along with essential charge (q) transfer from Li⁺/Na⁺ to the GeN₃ sheet, thereby confirming the electrochemical reaction between Li⁺/Na⁺ and the host material. In addition, the maximum theoretical storage capacity obtained for Li-ion and Na-ion in the GeN₃ monolayer is 467.4 and 350.6 mA h g⁻¹, respectively. These compelling results from the current study establish a theoretical and technical framework for the progress of LIBs and SIBs.