Title :
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
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;
Conference_Titel :
Nanotechnology (IEEE-NANO), 2013 13th IEEE Conference on
Conference_Location :
Beijing
Print_ISBN :
978-1-4799-0675-8
DOI :
10.1109/NANO.2013.6720998
