H and Li Related Defects in ZnO and Their Effect on Electrical Properties

Autor:	K. E. Knutsen, Skjalg Erdal, Truls Norby, Klaus Magnus H Johansen, Tor S. Bjørheim
Rok vydání:	2012
Předmět:	Materials science Dopant Hydride Doping Partial pressure Surfaces Coatings and Films Electronic Optical and Magnetic Materials Ion chemistry.chemical_compound General Energy chemistry Impurity Hydroxide Physical chemistry Density functional theory Physical and Theoretical Chemistry
Zdroj:	The Journal of Physical Chemistry C. 116:23764-23772
ISSN:	1932-7455 1932-7447
DOI:	10.1021/jp307835c
Popis:	Li and H are important electrically active impurities in ZnO and this work presents a detailed experimental and computational study of the behavior of H and Li in ZnO and their effect on its defect structure. We employ AC conductivity measurements as a function of temperature and partial pressure of O2, H2O, and D2O, which is combined with first principles density functional theory (DFT) calculations and thermodynamic modeling (TDM) of finite temperature defect structures in undoped and Li doped ZnO. Undoped ZnO is dominated by protons as hydroxide defects (OHO•), oxygen vacancies (vO••), and electrons under a large variety of atmospheric conditions, and we also predict from DFT and TDM the substitutional hydride ion (HO•) to dominate concentration-wise under the most reducing conditions at temperatures above 500 °C. The equilibrium concentrations of defects in ZnO are small, and dopants such as Li strongly affect the electrical properties. Experimentally, Li doped ZnO is found to be n-type under all avai...
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::6802c31e4ed16fcba732849d57613641 https://doi.org/10.1021/jp307835c Zobrazit plný text záznamu