Input and key output files for DFT calculations of the (001) Sb2Se3 surface and an asymmetric grain boundary reported in the paper 'Grain-Boundary Structural Relaxation in Sb2Se3 Thin-Film Photovoltaics'.
Lomas-Zapata, R. A., McKenna, K. P., Ramasse, Q. M., Williams, R. E., Phillips, L. J., Durose, K., Major, J. D. & Mendis, B. G., 8 Feb 2024, In: PRX Energy.3, 1, 10 p., 013006.
Research output: Contribution to journal › Article › peer-review
Open Access
File
Cite this
DataSetCite
McKenna, K. P. (Creator) (Feb 2024). Grain-Boundary Structural Relaxation in Sb2Se3 Thin-Film Photovoltaics. University of York. Sb2Se3_strain_calcualtions(.zip). 10.15124/e53d5eaa-169b-48da-a3d1-34697c964f8c