A novel explanation for the increased conductivity in annealed Al-doped ZnO: an insight into migration of aluminum and displacement of zinc

被引：49

作者：

Momot, A. ^{[1
]}

Amini, M. N. ^{[2
,3
]}

Reekmans, G. ^{[4
]}

Lamoen, D. ^{[2
,3
]}

Partoens, B. ^{[2
,3
]}

Slocombe, D. R. ^{[5
]}

Elen, K. ^{[1
]}

Adriaensens, P. ^{[4
]}

Hardy, A. ^{[1
]}

Van Bael, M. K. ^{[1
]}

机构：

[1] UHasselt Hasselt Univ, Inst Mat Res IMO IMOMEC, Inorgan & Phys Chem, Agoralaan, B-3590 Diepenbeek, Belgium

[2] Univ Antwerp, Dept Phys, CMT, Groenenborgerlaan 171, B-2020 Antwerp, Belgium

[3] Univ Antwerp, Dept Phys, EMAT, Groenenborgerlaan 171, B-2020 Antwerp, Belgium

[4] UHasselt Hasselt Univ, Inst Mat Res IMO IMOMEC, Appl & Analyt Chem, Agoralaan, B-3590 Diepenbeek, Belgium

[5] Cardiff Univ, Sch Engn, Queens Bldg, Cardiff CF24 3AA, S Glam, Wales

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2017年 / 19卷 / 40期

关键词：

NUCLEAR-MAGNETIC-RESONANCE; DEFECT FORMATION ENERGIES; THIN-FILMS; RUTHERFORD BACKSCATTERING; OPTICAL-PROPERTIES; ROOM-TEMPERATURE; OXIDE FILMS; BAND-GAP; HYDROGEN; PHOTOLUMINESCENCE;

D O I：

10.1039/c7cp02936e

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A combined experimental and first-principles study is performed to study the origin of conductivity in ZnO:Al nanoparticles synthesized under controlled conditions via a reflux route using benzylamine as a solvent. The experimental characterization of the samples by Raman, nuclear magnetic resonance (NMR) and conductivity measurements indicates that upon annealing in nitrogen, the Al atoms at interstitial positions migrate to the substitutional positions, creating at the same time Zn interstitials. We provide evidence for the fact that the formed complex of Al-Zn and Zn-i corresponds to the origin of the Knight shifted peak (KS) we observe in Al-27 NMR. As far as we know, the role of this complex has not been discussed in the literature to date. However, our first-principles calculations show that such a complex is indeed energetically favoured over the isolated Al interstitial positions. In our calculations we also address the charge state of the Al interstitials. Further, Zn interstitials can migrate from Al-Zn and possibly also form Zn clusters, leading to the observed increased conductivity.

引用

页码：27866 / 27877

页数：12

共 75 条

[21] LDA plus U and hybrid functional calculations for defects in ZnO, SnO2, and TiO2 [J].