Interface Structure and Band Alignment of CZTS/CdS Heterojunction: An Experimental and First-principles DFT Investigation - data

Kesterite-copper-zinc-tin chalcogenides Cu2ZnSnS4 (CZTS) and Cu2ZnSnSe4 (CZTSe) have recently emerged as promising absorber materials for scalable production of low-cost and environmentally friendly thin-film photovoltaics (PV). Herein, we studied the interface structure and band offsets at the CZTS/CdS interface using a combination of experimental methods and first-principles calculations. The synergistic experimental-computational approach offered an in-depth understanding structure-property relationship of the CZTS/CdS heterojunction interface (atomic-level knowledge about the fundamental structure and composition of interfaces).

Density functional theory (DFT) theoretical simulation datasets are available in the .xlsx format (can be viewed either by MS Office or Libre Office) comprising 7 datasheets namely Bulk-Cu2ZnSnS4 & CdS-structure; DOS-bulk-Cu2ZnSnS4-data; Band-bulk-Cu2ZnSnS4-data; DOS-bulk-CdS-data; Band-bulk-CdS-data; kers-CZTS-CdS-structure; planer-macroscopic-av-CZTS-CdS, which provides information on the structural, electronic, planer and macroscopic averages.

Data for the optimized structures for the bulk Cu2ZnSnS4, CdS and the CZTS/CdS heterojunction systems are available in CONTCAR format of the VASP simulation program. The CONTCAR files consist of lattice parameter and atomic positions and can be viewed either by MS Office or WordPad. The density of states (DOS) data are in 2 columns: first column been the Energy (eV) and second column been the intensity of the DOS (arb. units). This DOS, Band and planer-macroscopic average data can be plotted using any plotting software, e.g., xmgrace, excel.

Research results based upon these data are published at https://doi.org/10.3390/ma12244040