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Role of Boron Element on the Electronic Properties of α-Nb5Si3: A First-Principle Study

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Abstract

Transition metal silicides (TMSis) are attracting increasing interest from the microelectronics and nanoelectronic industries. In this paper, we use the first-principles method to investigate the B-doped mechanism and the influence of B on the electronic properties of α-Nb5Si3. The calculated results show that B-doped Nb5Si3 is thermodynamically stable at the ground state. The calculated electronic structure shows that the thermodynamically stable B-doped Nb5Si3 is attributed to the 3D-network B-Si bonds and B-Nb bond. In particular, B element prefers to occupy B -IT4 site in comparison to other sites. Moreover, the calculated band structure indicates that Nb5Si3 exhibits metallic behavior at the ground state. We find that B-doping can improve charge overlap between conduction band and the valence band, which effectively improves the electronic properties of Nb5Si3.

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Authors and Affiliations

  1. School of Materials Science and Engineering, Southwest Petroleum University, Chengdu, 610500, China

    Yong Pan & Yuanhua Lin

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  1. Yong Pan
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  2. Yuanhua Lin
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Correspondence to Yong Pan or Yuanhua Lin.

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Pan, Y., Lin, Y. Role of Boron Element on the Electronic Properties of α-Nb5Si3: A First-Principle Study. J. Electron. Mater. 47, 1786–1791 (2018). https://doi.org/10.1007/s11664-017-5941-7

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  • DOI: https://doi.org/10.1007/s11664-017-5941-7

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