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The Influence of Alkaline Earth Elements on Electronic Properties of α-Si3N4 via DFT Calculation

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Abstract

We used density functional theory (DFT) calculations to study the influence of alkali earth metal element (AE) doping on the crystal structure and electronic band structure of α-Si3N4. The diversity of atomic radii of alkaline earth metal elements results in structural expansion when they were doped into the α-Si3N4 lattice. Formation energies of the doped structures indicate that dopants prefer to occupy the interstitial site under the nitrogen-deficient environment, while substitute Si under the nitrogen-rich environment, which provides a guide to synthesizing α-Si3N4 with different doping types by controlling nitrogen conditions. For electronic structures, energy levels of the dopants appear in the bottom of the conduction band or the top of the valence band or the forbidden band, which reduces the bandgap of α-Si3N4.

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Authors and Affiliations

  1. State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan, 430070, China

    Jianwen Zhang  (张剑文), Zhifeng Huang, Ziqian Yin, Fei Chen & Qiang Shen  (沈强)

  2. School of Chemistry, Chemical Engineering and Life Sciences, Wuhan University of Technology, Wuhan, 430070, China

    Meijuan Li

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  1. Jianwen Zhang  (张剑文)
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  2. Zhifeng Huang
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  3. Ziqian Yin
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  4. Meijuan Li
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  6. Qiang Shen  (沈强)
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Correspondence to Qiang Shen  (沈强).

Additional information

Funded by National Key Research and Development Program of China (No. 2017YFB0310400), the National Natural Science Foundation of China (Nos. 51872217, 51932006, 51972246 and 51521001), Fundamental Research Funds for the Central Universities in China, State Key Laboratory of Advanced Electromagnetic Engineering and Technology (Huazhong University of Science and Technology), the Joint Fund (No. 6141A02022255), the Major Program of the Specialized Technological Innovation of HuBei Province, China (No. 2019AFA176) and the “111” Project (No. B13035)

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Zhang, J., Huang, Z., Yin, Z. et al. The Influence of Alkaline Earth Elements on Electronic Properties of α-Si3N4 via DFT Calculation. J. Wuhan Univ. Technol.-Mat. Sci. Edit. 35, 863–871 (2020). https://doi.org/10.1007/s11595-020-2331-4

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