Extended Data Fig. 3: Simulated structure and electronic properties of CeH3@BaH2 heterostructure.
From: A room temperature rechargeable all-solid-state hydride ion battery
a, Structure model of CeH3 (111)/BaH2 (010) heterojunction and the partial density of states (PDOS) of BaH2 (010) and CeH3 (111). The average bond lengths of Ba-H in BaH2, Ce-H in CeH3, and the Ba-H and Ce-H bonds at the interface are 2.77, 2.36, 2.61 and 2.49 Å, respectively. b, Charge density difference (Δρ) and planar-averaged along the z-axis for the CeH3-BaH2 heterojunctions, showing electron accumulation (yellow) and depletion (blue) across the interface. c, PDOS of the CeH3 (111) slab calculated with PBE + U, showing states near the Fermi level with a small band gap of ~0.12 eV. d, PDOS of the BaH2 (010) slab calculated with HSE06. This slab has a band gap of 3.27 eV that is slightly lower than the value (3.85 eV) of bulk material. These findings indicate an interfacial electron transfer from BaH2 to CeH3.
