First-principles calculation of electronic structure of MgxZn1-xO codoped with aluminium and nitrogen

doi:10.1088/1674-1056/20/1/017101

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.

Keywords: first-principles electronic structure ZnO doping

Received: 20 March 2010
Revised: 02 September 2010
Accepted manuscript online:

PACS:	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	31.15.ae	(Electronic structure and bonding characteristics)
	31.15.es	(Applications of density-functional theory (e.g., to electronic structure and stability; defect formation; dielectric properties, susceptibilities; viscoelastic coefficients; Rydberg transition frequencies))

Fund: Project supported by the National Basic Research Program of China (Grant No. 2011CB606401).

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Zhang Ming(张明), Zhang Chuan-Hui(张川晖), and Shen Jiang(申江) First-principles calculation of electronic structure of Mg_xZn_1-xO codoped with aluminium and nitrogen 2011 Chin. Phys. B 20 017101

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First-principles calculation of electronic structure of MgxZn1-xO codoped with aluminium and nitrogen

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First-principles calculation of electronic structure of Mg_xZn_1-xO codoped with aluminium and nitrogen