Related Experiment Video
Updated: Aug 14, 2026
Characterization of Electrode Materials for Lithium Ion and Sodium Ion Batteries Using Synchrotron Radiation Techniques
Published on: November 11, 2013
Comparative studies of cation doping of ZnO with Mn, Fe, and Co
Karl Jug1, Viatcheslav A Tikhomirov
1Theoretische Chemie, Leibniz Universität Hannover, Callinstr. 3A, 30167 Hannover, Germany.
Abstract:
MSINDO calculations were performed to elucidate the effect of doping and defects on the electronic properties of zinc oxide. The cyclic cluster Zn(48)O(48) served as a model for the bulk. Band gaps and stabilities of spin states were determined for doping with Mn, Fe, and Co. It was found that a substantial lowering of the band gap occurs for Mn and Co doping. In contrast, the Fe doping has a rather insignificant effect on the band gap. Additional defects such as oxygen vacancy, zinc interstitial, or zinc vacancy were also studied. In the case of substitution of zinc by two transition metal atoms, various spin states arise which can be classified as antiferromagnetic, ferrimagnetic, or ferromagnetic. We find that the spin state with the lowest multiplicity, antiferromagentic or ferrimagnetic, is more stable than the high-multiplicity ferromagnetic state in most considered cases, but additional zinc vacancies or mixed doping may reverse this trend.
More Related Videos
09:34Synthesis and Characterization of Fe-doped Aluminosilicate Nanotubes with Enhanced Electron Conductive Properties
Published on: November 15, 2016
07:24Quantitative Atomic-Site Analysis of Functional Dopants/Point Defects in Crystalline Materials by Electron-Channeling-Enhanced Microanalysis
Published on: May 10, 2021
Related Concept Videos
02:54Coordination Compounds and Nomenclature
02:51Metal-Ligand Bonds
In these complexes, transition metals form coordinate covalent bonds, a kind of Lewis acid-base interaction in which both of the electrons in the bond are contributed by a donor (Lewis base) to an electron acceptor (Lewis acid). The Lewis acid in...
02:34Structural Isomerism
Isomers are different chemical species that have the same chemical formula. Structural isomerism of coordination compounds can be divided into two subcategories, the linkage isomers and coordination-sphere isomers.
Linkage isomers occur when the coordination compound contains a ligand that can bind to the transition metal center through two different atoms. For example, the CN− ligand can bind through the carbon atom or through the nitrogen atom. Similarly, SCN− can be...
02:42Valence Bond Theory
02:58Crystal Field Theory - Octahedral Complexes
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
03:02Colors and Magnetism
When atoms or molecules absorb light at the proper frequency, their electrons are excited to higher-energy orbitals. For many main group atoms and molecules, the absorbed photons are in the ultraviolet range of the electromagnetic spectrum, which cannot be detected by the human eye. For coordination compounds, the energy difference between the d orbitals often allows photons in the visible range to be absorbed and emitted, which is seen as colors by the human eye.