Open Access First-principle Calculation of Electronic Structure and Stability in N-doped ZnO Nanowires

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Abstract:

The formation energies, band structure and density of states of the N-doped ZnO nanowires (NWs) were calculated by the first-principles method based on density functional theory. The effects of N doping content and N substitution doping position on the stability and band structure of ZnO NWs were investigated. The calculated results show that the undoped ZnO NWs are a direct band gap semiconductor with the band gap of 1.74 eV. The calculated formation energy is the lowest (i.e., 4.398 eV) at N doping content of 2.08% (in mole fraction) (i.e., one N atom dopant substituting an oxygen atom of the outmost position in the ZnO NWs). Also, the calculated formation energy is the lowest (i.e., 8.508 eV) at N doping content of 4.16% (in mole fraction) (i.e., two N atoms substituting the oxygen atoms at the outmost and core positions of the first layer in the ZnO NWs). The calculated impurity levels are 0.49 eV and 0.63 eV above the valence band maximum at different N-doping contents in the ZnO NWs, respectively. It was indicated that the ZnO NWs with a lower doping content might be easier to realize p-type doping, compared to the ZnO NWs with a higher N doping content. The calculated results can provide a theoretical reference data for the experimental studies on the growth of p-type N-doped ZnO NWs.

Keywords: band structure; first principles; formation energy; nitrogen doping; zinc oxide nanowires

Document Type: Research Article

DOI: http://dx.doi.org/10.7521/j.issn.0454-5648.2013.12.17

Affiliations: School of Electronic and Information Engineering, Xi’an Jiaotong University, Xi’an 710049, China

Publication date: December 1, 2013

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  • Journal of the Chinese Ceramic Society (JCCS), published in Chinese and in English, is a comprehensive monthly periodical focused on the fields of inorganic and non-metallic materials. The main purpose of the JCCS is to report the latest creative achievements in research, production and design for ceramics, glass, cementing materials, refractory, artificial crystals and other non-metallic materials. JCCS is regarded as an important journal in inorganic and non-metallic materials sciences in China and has been awarded by China Association for Science and Technology. The full-text of papers in JCCS is also published by CNKI (China National Knowledge Infrastructure). JCCS is indexed in EI Compendex, CA( Chemical Abstracts) ,SA and Ж and more than 20 databases.
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