The suitability of two-dimensional Dirac materials ZrSiSe and ZrSiS as potential anode materials for lithium-ion batteries: First-principles study

The development of high-performance, high-capacity, and excellent conductivity anode materials is crucial for the advancement of lithium-ion batteries. In this study, we systematically assessed the potential of two-dimensional ZrSiSe and ZrSiS monolayers as anode materials for lithium-ion batteries using first-principles calculations. The results show that ZrSiSe and ZrSiS not only exhibit excellent conductivity and dynamic, thermodynamic stability but also possess a strong lithium adsorption energy on their monolayer surfaces (−0.517 eV and −0.545 eV), low open-circuit voltages (0.3–0.0115 V and 0.289–0.0181 V), low diffusion barriers (0.11 eV and 0.27 eV), and minimal lattice deformation during lithiation and delithiation processes (1.7 % and 1.4 %). Furthermore, even during the lithiation and delithiation processes, ZrSiSe and ZrSiS monolayers maintain good electron conductivity. Based on these results, we believe that ZrSiSe and ZrSiS monolayers are promising candidates for lithium-ion battery anode materials.