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

Sachin Rondiya, Yogesh Jadhav, Mamta Nasane, et al. (2020). Interface Structure and Band Alignment of CZTS/CdS Heterojunction: An Experimental and First-principles DFT Investigation - data. Cardiff University. http://doi.org/10.17035/d.2019.0089432082

Hawliau Mynediad: Darperir Data dan drwydded Creative Commons Attribution (CC BY 4.0)
Dull Mynediad: I anfon cais i gael y data hwn, ebostiwch opendata@caerdydd.ac.uk

Crewyr y Set Ddata o Brifysgol Caerdydd

Manylion y Set Ddata
Cyhoeddwr: Cardiff University
Dyddiad (y flwyddyn) pryd y daeth y data ar gael i'r cyhoedd: 2020
Dyddiad dechrau creu'r data: 01.03.2019
Dyddiad gorffen creu'r data: 01.11.2019
Fformat y data: xlsx
Meddalwedd ofynnol: VESTA, XMGRACE
Amcangyfrif o gyfanswm maint storio'r set ddata: Llai na 100 megabeit
DOI: 10.17035/d.2019.0089432082


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


Computational Chemistry

Prosiectau Cysylltiedig

Diweddarwyd y tro diwethaf ar 2020-14-01 am 11:54