First‐Principles Study of Carbon‐Substituted ZnO Monolayer for Adjusting Lithium Adsorption in Battery Application

Abstract Structural stability, local density of states, bonding information, and charge distribution differences of C‐substituted ZnO (C/V_ZnxOy) monolayer structures, as well as their interactions with lithium atoms, are investigated using the density functional theory (DFT) method. The energy required to generate vacancies in pristine ZnO monolayers is considerably high, but since the C atoms are strongly adsorbed in the vacant sites, the energy required to form C/V_ZnxOy structures is reduced. These lattice substitutions cause an alteration of the Zn d‐states. The bonding analysis shows that the C−O interaction is stronger than the C−Zn interaction. So, it generates high stability for these structures. Furthermore, because the development of C/V_ZnxOy is aimed at lithium battery electrode applications, the most fundamental thing that needs to be examined initially is the interaction between the C/V_ZnxOy surfaces and the lithium atoms. Li₃ strongly binds on all C/V_ZnxOy surfaces, and it turns to Li₃⁺ based on a simple analysis of charge distribution differences. These findings will have a substantial impact on the future development of ZnO monolayers, and their potential as lithium battery electrodes can be studied further.