Study the gas sensing mechanism of oxygen atom on Pd doped ZnO (0001)

Author

Xiao Deng ; Jie Hu ; Shengbo Sang ; Pengwei Li ; Gang Li ; Wendong Zhang

Author_Institution

MicroNano Syst. Res. Center, Taiyuan Univ. of Technol., Taiyuan, China

fYear

2013

fDate

5-8 Aug. 2013

Firstpage

47

Lastpage

50

Abstract

In this paper, we investigate various surface structures of oxygen adsorption on Pd doping Zn-terminated ZnO (0001) by DFT. The results show that oxygen atom prefers to be adsorbed on the H sites of Pd substituting Zn atom of first Zn-O bilayers. The calculated PDOS indicates that a stronger interaction between adsorbed O2p and Pd4d orbitals has been happened at near the Fermi level. Finally, the bonding situation between adsorbed oxygen and surface is analyzed by electron density difference. The study reveals working mechanism of Pd-ZnO gas sensor, which is useful for finding the relationship between doping and sensitivity of sensor in experiment and theory.

Keywords

Fermi level; II-VI semiconductors; adsorption; bonding processes; density functional theory; electron density; gas sensors; oxygen; palladium; semiconductor doping; wide band gap semiconductors; zinc compounds; DFT; Fermi level; O; PDOS; Pd-ZnO; bonding situation; density functional theory; electron density difference; gas sensing mechanism; oxygen adsorption; oxygen atom; surface structure; Adsorption; Doping; Gas detectors; Materials; Surface cleaning; Zinc oxide; First-principles; Gas sensor; Pd doping; ZnO;

fLanguage

English

Publisher

ieee

Conference_Titel

Nanotechnology (IEEE-NANO), 2013 13th IEEE Conference on

Conference_Location

Beijing

ISSN

1944-9399

Print_ISBN

978-1-4799-0675-8

Type

conf

DOI

10.1109/NANO.2013.6720998

Filename

6720998