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Role of hydrogen in the growth of boron nitride: Cubic phase versus hexagonal phase AITranslate

Dong Han; XianBin Li; Y.Y. Sun; S.B. Zhang; ShengYi Xie; Sukit Limpijumnong; ZhanGuo Chen; HongBo Sun;
Jilin University; Jilin University; Rensselaer Polytechnic Institute; Jilin University; Jilin University; Suranaree University of Technology; Jilin University; Jilin University
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Publisher: Elsevier
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Abstract AITranslate

Highlights • H prefers to reside in the hexagonal phase (hBN) rather than the cubic phase (cBN). • H defects including H2 molecular and H 2 ∗ ∗ tend to gather to form cluster in hBN. • H can terminate a framework around impurity-induced sp3 nucleus in hBN. • In present of H, the growth of cBN can be suppressed. Hydrogen (H) behavior in crystal boron nitride (BN) has been systematically investigated by first-principles calculation. We find that H prefers to reside in the hexagonal phase (hBN) rather than the cubic phase (cBN). These kinds of H tend to gather to form clusters. In hBN, H can terminate a framework around an impurity-induced sp3 nucleus, thereby suppressing the cBN growth. This explains why there is no significant improvement in the hBN-to-cBN transition after aluminium (Al) doping.

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DOI：https://doi.org/10.1016/j.commatsci.2013.09.065

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Citation Information:

Highlights • H prefers to reside in the hexagonal phase (hBN) rather than the cubic phase (cBN). • H defects including H2 molecular and H 2 ∗ ∗ tend to gather to form cluster in hBN. • H can terminate a framework around impurity-induced sp3 nucleus in hBN. • In present of H, the growth of cBN can be suppressed. Hydrogen (H) behavior in crystal boron nitride (BN) has been systematically investigated by first-principles calculation. We find that H prefers to reside in the hexagonal phase (hBN) rather than the cubic phase (cBN). These kinds of H tend to gather to form clusters. In hBN, H can terminate a framework around an impurity-induced sp3 nucleus, thereby suppressing the cBN growth. This explains why there is no significant improvement in the hBN-to-cBN transition after aluminium (Al) doping.

quote

GB/T 7714-2015 [1] Dong Han, XianBin Li, Y.Y. Sun, et al. Computational Materials Science, 2014(82). DOI:10.1016/j.commatsci.2013.09.065.
MLA [1] Dong Han, et al., Computational Materials Science, no. 82, 2014, https://doi.org/10.1016/j.commatsci.2013.09.065.
APA [1] Dong Han, XianBin Li, Y.Y. Sun, S.B. Zhang, ShengYi Xie, Sukit Limpijumnong, ZhanGuo Chen, & HongBo Sun. (2014). Computational Materials Science(82). https://doi.org/10.1016/j.commatsci.2013.09.065
IEEE [1] Dong Han, XianBin Li, Y.Y. Sun, S.B. Zhang, ShengYi Xie, Sukit Limpijumnong, ZhanGuo Chen, and HongBo Sun, Computational Materials Science, no. 82, 2014, doi: 10.1016/j.commatsci.2013.09.065.