Iron-arsenide monolayers as an anode material for lithium-ion batteries: a first-principles study

), outperforming commercial graphite anodes. The average open-circuit voltage for maximum Li atom adsorption is 0.61 V for 1H-FeAs and 0.44 V for 1T-FeAs. The volume expansion over the maximum adsorption of Li atoms on both phases is also remarkably less than the commercially used anode material such as graphite. Furthermore, the adsorption of Li atoms onto 1H-FeAs induces a remarkable transition from ferromagnetism to anti-ferromagnetism, with minimal impact on the electronic band structure. In contrast, the original state of 1T-FeAs remains unaffected by Li adsorption. To summarize, both 1T-FeAs and 1H-FeAs monolayers have potential as promising anode materials for lithium-ion batteries, offering valuable insights into their electrochemical performance and phase transition behaviour upon Li adsorption.