Study the application of pristine and Sn metal doped B2CN3 monolayer as an anode for ‎Cs-ion battery

Abstract

Present research employs density functional theory computations to explore effectiveness of unaltered B₂CN₃ and its Sn-doped variant (Sn-B₂CN₃) as negative electrodes for Cs-ion batteries (CsIBs). The results reveal that these systems exhibit a strong capacity for adsorbing Cs, characterized by desirable adsorption energy (E_ad) values. The electron donation from Cs onto these anodes is notably significant, attributed to negative E_ad of Cs⁺ relative to Cs. Findings indicate that Sn-B₂CN₃ offers optimal conditions for Cs atom migration over anode surface because of its reduced energy barrier. Through achieving the highest adsorption of Cs atoms over mentioned nanostructures, a theoretical storage capacity (TSC) of approximately 259 mAh.g^-1 is estimated, surpassing that of numerous recently developed anodes. The anodes composed of these nanostructures also exhibit poor open circuit voltage (V_OC). Specifically, V_OC values for B₃CN₃ is 0.37 V and for Sn-B₃CN₃ is 0.61 V. Intriguing findings of present study have practical implications and can be utilized in experiments to produce advanced anode materials for manufacturing CIBs in industrial sector.