Theoretical studies on structures and nonlinear optical properties of alkali doped electrides B12N12–M (M = Li,Na, K) |
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| Authors: | Na Hou Yuan‐Yuan Wu Jia‐Yuan Liu |
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| Affiliation: | 1. School of Chemistry and Materials Science, Shanxi Normal University, Linfen, People's Republic of China;2. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, People's Republic of China |
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| Abstract: | The structures and nonlinear optical properties of a novel class of alkali metals doped electrides B12N12–M (M = Li, Na, K) were investigated by ab initio quantum chemistry method. The doping of alkali atoms was found to narrow the energy gap values of B12N12 in the range 3.96–6.70 eV. Furthermore, these alkali metals doped compounds with diffuse excess electron exhibited significantly large first hyperpolarizabilities (β0) as follows: 5571–9157 au for B12N12–Li, 1537–18,889 au for B12N12–Na, and 2803–11,396 au for B12N12–K. Clearly, doping of the alkali atoms could dramatically increase the β0 value of B12N12 (β0 = 0). Furthermore, their transition energies (ΔE) were also calculated. The results showed that these compounds had low ΔE values in the range 1.407–2.363 eV, which was attributed to large β0 values of alkali metals doped B12N12 nanocage. © 2016 Wiley Periodicals, Inc. |
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| Keywords: | B12N12 alkali metals excess electron nonlinear optical properties hyperpolarizability |
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