Tailoring the band gap of ZnO/MgZnO coaxial nanowires by the size and the component of Mg

Literature Information

Publication Date 2012-12-21
DOI 10.1039/C2CP44130F
Impact Factor 3.676
Authors

Y. G. Zhang, H. Y. He


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Abstract

Based on first principles calculations, we investigate the changes of the band gaps of wurtzite ZnO/MgxZn1−xO coaxial nanowires by varying the size and Mg components. Our findings show that the band gaps of the concerned nanowires are tunable in different ways: the size of the shell (or the core) dominantly induces a band offset of the conduction band minimum, while the Mg concentration in the shell mainly causes a band offset of the valence band maximum. Statistic analysis reveals that such size- and Mg-component dependent band gaps are tightly correlated with enhanced hybridization between Zn and O induced by the Mg atoms in the shell.

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DOI: 10.1039/D0OB90027C

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DOI: 10.1039/D0OB90045A

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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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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