First‐Principles Study of Carbon‐Substituted ZnO Monolayer for Adjusting Lithium Adsorption in Battery Application
Riri Jonuarti,
Siti Zulaehah,
Joko Suwardy
et al.
Abstract:Structural stability, local density of states, bonding information, and charge distribution differences of C‐substituted ZnO (C/VZnxOy) 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 thevacant sites, the energy required to form C/VZnxOy structures is reduced. These lattice substitutio… Show more
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