Title: Multifunctional Materials: A Case Study of the Effects of Metal Doping on ZnO Tetrapods with Bismuth and Tin Oxides

Citation
Mishra AK, de Leeuw NH (2017). Multifunctional Materials: A Case Study of the Effects of Metal Doping on ZnO Tetrapods with Bismuth and Tin Oxides. Cardiff University. http://doi.org/10.17035/d.2017.0032309777

Dataset Details

Publisher: Cardiff University

Date (year) of data becoming publicly available: 2017

Data format: VASP-CONTCAR, .txt

Software Required: CRYSTAL MAKER, XCRYSDEN, VESTA, P4VASP or any other VASP file visulaization software

Estimated total storage size of dataset: Less than 100 megabytes

Number of Files In Dataset: 4

DOI : 10.17035/d.2017.0032309777

DOI URL: http://doi.org/10.17035/d.2017.0032309777

Description

Gas sensing properties of the novel ZnO tetrapod (T) with Bi2O3 and Zn2SnO4 hybrid 3-D networks have been reported. The flame transport synthesis (FTS) technique was utilized for growth of the tetrapod-shaped ZnO structures. X-ray diffraction (XRD) studies were performed on a 3000 TT Seifert X-ray diffractometer unit. The micro-Raman spectrometer WITec system was used in this study. The pure and hybrid networked ZnO-T sensor structures were made using a technological flow and UV and gas sensing measurements were performed. Density Functional Theory (DFT) calculations were performed using plane-wave pseudo-potentials and the projector augmented wave method within the Vienna Ab-initio Simulation Package (VASP) to describe the interactions between ions and electrons. Exchange and correlation are treated within the generalized gradient approximation (GGA), using the Perdew−Burke−Ernzerhof (PBE) functional.
There are four dataset files.
The first, "CONTCAR_Bi_H2", consists of the simulated VASP output of most stable structure of H2 molecule on ZnO(001):Bi surface.
The second, "CONTCAR_Bi_CO”, consists of the simulated VASP output of most stable structure of CO molecule on ZnO(001):Bi surface.
The third, "CONTCAR_Sn_H2”, consists of the simulated VASP output of most stable structure of H2 molecule on ZnO(001):Sn surface.
The fourth, "CONTCAR_Sn_CO”, consists of the simulated VASP output of most stable structure of CO molecule on ZnO(001):Sn surface.

Results based upon these data are published at https://doi.org/10.1002/adfm.201604676