Input and output files for density functional theory calculations on the structure and electronic properties of the Sb2Se3(001) surface modified with Sb, Se, Ag, and S as reported in the paper 'Post-Synthetic Silver Ion and Sulfurization Treatment for Enhanced Performance in Sb2Se3 Water Splitting Photocathodes' published in Advanced Functional Materials.
Adams, P., Schnyder, R., Moehl, T., Bühler, J., Alvarez, A. L., Dimitrievska, M., McKenna, K., Yang, W. & Tilley, S. D., 29 Nov 2023, (E-pub ahead of print) In: ADVANCED FUNCTIONAL MATERIALS.9 p., 2310596.
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McKenna, K. P. (Creator) (7 Dec 2023). Post-Synthetic Silver Ion and Sulfurization Treatment for Enhanced Performance in Sb2Se3 Water Splitting Photocathodes. University of York. Dataset_Adams2023_Adv_Func_Mater(ar.gz). 10.15124/cff061d7-92fe-47db-b78c-22122bbff4af