Band Alignments, Electronic Structure, and Core-Level Spectra of Bulk Molybdenum Dichalcogenides (MoS<sub>2</sub>, MoSe<sub>2</sub>, and MoTe<sub>2</sub>)
Leanne A. H. Jones, Zongda Xing, Jack E. N. Swallow, Huw Shiel, Thomas J. Featherstone, Matthew J. Smiles, Nicole Fleck, P. Thakur, Tien‐Lin Lee, Laurence J. Hardwick, David O. Scanlon, Anna Regoutz, T. D. Veal, V.R. Dhanak
Abstract
, respectively, enabling the band alignment of the series to be established. Finally, the valence band measurements are compared with the calculated density of states which shows the role of p-d hybridization in these materials. Down the group, an increase in the p-d hybridization from the sulfide to the telluride is observed, explained by the configuration energy of the chalcogen p orbitals becoming closer to that of the valence Mo 4d orbitals. This pushes the valence band maximum closer to the vacuum level, explaining the decreasing IP down the series. High-resolution SXPS and HAXPES core-level spectra address the shortcomings of the XPS analysis in the literature. Furthermore, the experimentally determined band alignment can be used to inform future device work.