Comparing C3N and C3B Anode Materials with Graphene Using DFT Calculations

Abstract

The growing demand for lithium, which is essential for the production of batteries, has led to a significant rise in the price of lithium. The quest for novel materials that could enhance battery performance has thus become a key challenge for scientists. In this regard, the author conducted a comparative analysis of materials based on graphene, using density functional theory and ab initio molecular dynamics methods. The materials considered for comparison include graphene, C₃B, and C₃N. For the calculations, two-layer systems of pristine graphene and graphene modified by substituting carbon atoms with boron and nitrogen were constructed. The stability of these systems was examined using the Quantum Espresso and CP2K software at 0 K and 300 K, respectively. In the search for an alternative to lithium, systems incorporating sodium and lithium intercalated between graphene layers were also included in the comparison.