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. 2022 Jun 13;13:3397. doi: 10.1038/s41467-022-31016-w

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© The Author(s) 2022

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Fig. 5 — a–c X-ray photoelectron spectroscopy (XPS) spectra of Cs 3d, Ag 3d and Bi 4 f in Cs₂AgBiBr₆ films with different hydrogenation time (0 s, 600 s and 1200 s). d The formation energies of H₁(in), H₂(in) and H₃(in). Here, H_n(in), where n = 1, 2, or 3, presents the H atom in the interstitial position of the H_n polyhedrons surrounded by Cs-Br-Ag (H₁), Cs-Br-Bi (H₂), and Cs-Br-Cs (H₃), respectively. Cs, Ag, Bi, Br and H atoms are represented by cyan, light gray, purple, brown and red dots, respectively. e Schematic band coupling models of H_n(in) showing energy level positions when the H 1 s orbital is coupled to anion (forming donor) and cation (forming acceptor) levels (H_A (coupled from interstitial H_n(in) and anion) and H_C (coupled from interstitial H_n(in) and cation)). f Bader charge variations of Ag, Bi, and Cs atoms in the host and next to the interstitial H^* in the H_n(in) polyhedrons. g The variation tendency of binding energy of Cs 3d_3/2, Ag 3d_3/2 and Bi 4f_5/2 peaks as the increase of hydrogenation time.