Electronic structure of nanostructured ZnO from x-ray absorption and emission spectroscopy and the local density approximation
2004 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 70, no 19Article in journal (Refereed) Published
O 1s absorption spectroscopy (XAS) and O Kalpha emission spectroscopy (XES) were performed to study the electronic structure of nanostructured ZnO. The band gap is determined by the combined absorption-emission spectrum. Resonantly excited XES spectra showing an energy dependence in the spectral shape reveal the selected excitations to the different Zn 3d, 4s, and 4p states in hybridization with O 2p states. The partial density of state obtained from local density approximation (LDA) and LDA+U calculations are compared with the experimental results. The LDA+U approach is suitable to correct LDA self-interaction error of the cation d states. The atomic eigenstates of 3d in zinc and 2p in oxygen are energetically close, which induces the strong interaction between Zn 3d and O 2p states. This anomalous valence band cation-d-anion-p hybridization is verified by taking into account the strong localization of the Zn 3d states.
Place, publisher, year, edition, pages
2004. Vol. 70, no 19
functional theory, room-temperature, buffer layer, gan, polarization, nanocrystals, formalism, surfaces, growth
IdentifiersURN: urn:nbn:se:kth:diva-23926DOI: 10.1103/PhysRevB.70.195325ISI: 000225477800103ScopusID: 2-s2.0-12344252616OAI: oai:DiVA.org:kth-23926DiVA: diva2:342625
QC 20100525 QC 201109152010-08-102010-08-102011-09-15Bibliographically approved