First-principles calculation of electronic structure of MgxZn1-xO codoped with aluminium and nitrogen |
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Authors: | Zhang Ming Zhang Chuan-Hui and Shen Jiang |
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Institution: | Institute of Applied Physics, University of Science and Technology Beijing, Beijing 100083, China;Institute of Applied Physics, University of Science and Technology Beijing, Beijing 100083, China;Institute of Applied Physics, University of Science and Technology Beijing, Beijing 100083, China |
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Abstract: | Aiming at developing p-type semiconductors and modulating the band gap for photoelectronic devices and band engineering, we present the ab initio numerical simulation of the effect of codoping ZnO with Al, N and Mg on the crystal lattice and electronic structure. The simulations are based on the Perdew--Burke--Ernzerhof generalised-gradient approximation in density functional theory. Results indicate that electrons close to the Fermi level transfer effectively when Al, Mg, and N replace Zn and O atoms, and the theoretical results were consistent with the experiments. The addition of Mg leads to the variation of crystal lattice, expanse of energy band, and change of band gap. These unusual properties are explained in terms of the computed electronic structure, and the results show promise for the development of next-generation photoconducting devices in optoelectronic information science and technology. |
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Keywords: | first-principles electronic structure ZnO doping |
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