Band gap engineering of ZnOvia doping with manganese: effect of Mn clustering

Literature Information

Publication Date 2009-03-26
DOI 10.1039/B901596E
Impact Factor 3.676
Authors

Hilkka Saal, Thomas Bredow, Michael Binnewies


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Abstract

The effect of Mn doping on optical properties of zinc oxide ZnO has been studied theoretically. The dependence of the Mn concentration and distribution on the optical band gap was investigated at density-functional level applying a hybrid functional. Supercells of varying size were used to model different Mn concentrations. Possible point defects such as oxygen vacancies and zinc interstitials were taken into account. The thermodynamic stability of defect clustering in ZnO was studied. The magnetic coupling between the Mn ions was studied in dependence of the Mn–Mn distance and the distance to lattice defects. As a main result, we find that Mn clustering in the ZnO host lattice is energetically preferred, and leads to pronounced changes in the electronic structure. In agreement with previous theoretical studies we obtain antiferromagnetic ground states in the absence of point defects. The energy difference between ferromagnetic and antiferromagnetic coupling decreases if electron donating defects such as interstitial Zn are close to Mn ions. The strong dependence of the optical band gap from the Mn–Mn and Mn-defect distances is in line with earlier experiments.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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