Energetics of intrinsic defects and their complexes in ZnO investigated by density functional calculations

 |  Login

Show simple item record

dc.contributor Aalto-yliopisto fi
dc.contributor Aalto University en
dc.contributor.author Vidya, R.
dc.contributor.author Ravindran, P.
dc.contributor.author Fjellvåg, H.
dc.contributor.author Svensson, B. G.
dc.contributor.author Monakhov, E.
dc.contributor.author Ganchenkova, M.
dc.contributor.author Nieminen, Risto M.
dc.date.accessioned 2015-07-28T09:01:15Z
dc.date.available 2015-07-28T09:01:15Z
dc.date.issued 2011
dc.identifier.citation Vidya, R. & Ravindran, P. & Fjellvåg, H. & Svensson, B. G. & Monakhov, E. & Ganchenkova, M. & Nieminen, Risto M. 2011. Energetics of intrinsic defects and their complexes in ZnO investigated by density functional calculations. Physical Review B. Volume 83, Issue 4. 045206/1-12. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.83.045206. en
dc.identifier.issn 1550-235X (electronic)
dc.identifier.uri https://aaltodoc.aalto.fi/handle/123456789/17267
dc.description.abstract Formation energies of various intrinsic defects and defect complexes in ZnO have been calculated using a density-functional-theory-based pseudopotential all-electron method. The various defects considered are oxygen vacancy (VO), zinc vacancy (VZn), oxygen at an interstitial site (Oi), Zn at an interstitial site (Zni), Zn at VO (ZnO), O at VZn(OZn), and an antisite pair (combination of the preceding two defects). In addition, defect complexes like (VO+Zni) and Zn-vacancy clusters are studied. The Schokkty pair (VO+VZn) and Frenkel pairs [(VO+Oi) and (VZn+Zni)] are considered theoretically for the first time. Upon comparing the formation energies of these defects, we find that VO would be the dominant intrinsic defect under both Zn-rich and O-rich conditions and it is a deep double donor. Both ZnO and Zni are found to be shallow donors. The low formation energy of donor-type intrinsic defects could lead to difficulty in achieving p-type conductivity in ZnO. Defect complexes have charge transitions deep inside the band gap. The red, yellow, and green photoluminescence peaks of undoped samples can be assigned to some of the defect complexes considered. It is believed that the red luminescence originates from an electronic transition in VO, but we find that it can originate from the antisite ZnO defect. Charge density and electron-localization function analyses have been used to understand the effect of these defects on the ZnO lattice. The electronic structure of ZnO with intrinsic defects has been studied using density-of-states and electronic band structure plots. The acceptor levels introduced by VZn are relatively localized, making it difficult to achieve p-type conductivity with sufficient hole mobility. en
dc.format.extent 045206/1-12
dc.format.mimetype application/pdf en
dc.language.iso en en
dc.publisher American Physical Society (APS) en
dc.relation.ispartofseries Physical Review B en
dc.relation.ispartofseries Volume 83, Issue 4
dc.rights © 2011 American Physical Society (APS). This is the accepted version of the following article: Vidya, R. & Ravindran, P. & Fjellvåg, H. & Svensson, B. G. & Monakhov, E. & Ganchenkova, M. & Nieminen, Risto M. 2011. Energetics of intrinsic defects and their complexes in ZnO investigated by density functional calculations. Physical Review B. Volume 83, Issue 4. 045206/1-12. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.83.045206, which has been published in final form at http://journals.aps.org/prb/abstract/10.1103/PhysRevB.83.045206. en
dc.subject.other Physics en
dc.title Energetics of intrinsic defects and their complexes in ZnO investigated by density functional calculations en
dc.type A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä fi
dc.description.version Peer reviewed en
dc.rights.holder American Physical Society (APS)
dc.contributor.school Perustieteiden korkeakoulu fi
dc.contributor.school School of Science en
dc.contributor.department Teknillisen fysiikan laitos fi
dc.contributor.department Department of Applied Physics en
dc.subject.keyword defects en
dc.subject.keyword ZnO en
dc.subject.keyword oxygen, zinc en
dc.identifier.urn URN:NBN:fi:aalto-201507273896
dc.type.dcmitype text en
dc.identifier.doi 10.1103/physrevb.83.045206
dc.type.version Final published version en


Files in this item

This item appears in the following Collection(s)

Show simple item record

Search archive


Advanced Search

article-iconSubmit a publication

Browse

My Account