Wenjun
Liu
Royal Society of Chemistry, Thomas Graham House, Science Park, Milton Road, Cambridge, UK CB4 0WF. E-mail: InorgChemFrontiersED@rsc.org
First published on 19th August 2022
Expression of concern for ‘Surface-dependent band structure variations and bond-level deviations in Cu2O’ by Chih-Shan Tan and Michael H. Huang, Inorg. Chem. Front., 2021, 8, 4200–4208, https://doi.org/10.1039/D1QI00733E.
The authors dispute these concerns and have provided the following statement:
“This work uses the “find symmetry” function to give the unit of slab structure for subsequent calculations, which results in periodic variation in band gaps. The exchange–correlation function, BLYP, was set to consider only the effective core electron potential to obtain 1.787 eV for the band gap. So far it appears no DFT approach can truly address the facet-dependent properties of Cu2O crystals”.
Inorganic Chemistry Frontiers is publishing this Expression of Concern to alert readers that we are presently unable to confirm the accuracy of the conclusions reported in this paper. An expression of concern will continue to be associated with the article until we receive conclusive evidence regarding the reliability of the reported data.
Wenjun Liu
11th August 2022
Executive Editor, Inorganic Chemistry Frontiers
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