Grain-Boundary Structural Relaxation in Sb2Se3 Thin-Film Photovoltaics

Dataset

Description

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'.
Date made availableFeb 2024
PublisherUniversity of York
Date of data production2023 -

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