2005/05/31 by G. Y. Guo, Guang‐Yu Guo, J. C. Lin
Materials Science · Physics and Astronomy · #Boron and Carbon Nanomaterials Research #Graphene research and applications #Nonlinear Optical Materials Research #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.72.075416
published as Phys. Rev. B 72, 075416 (2005) · Phys. Rev. B (accepted)
arxiv created 2005/07/01 · openalex publication_date 2005/08/11 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
A systematic ab initio study of the second-order nonlinear optical properties of BN nanotubes within density functional theory in the local density approximation has been performed. Highly accurate full-potential projector augmented-wave method was used. Specifically, the second-harmonic generation (\ensuremathχabc(2)) and linear electro-optical (rabc) coefficients of a large number of the single-walled zigzag, armchair, and chiral BN nanotubes (BN-NT) as well as the double-walled zigzag (12,0)@(20,0) BN nanotube and the single-walled zigzag (12,0) BN-NT bundle have been calculated. Importantly, unlike carbon nanotubes, both the zigzag and chiral BN-NTs are found to exhibit large second-order nonlinear optical behavior with the \ensuremathχabc(2) and rabc coefficients being up to 30 times larger than that of bulk BN in both zinc-blende and wurtzite structures, indicating that BN-NTs are promising materials for nonlinear optical and optoelectric applications. Though the interwall interaction in the double-walled BN-NTs is found to reduce the second-order nonlinear optical coefficients significantly, the interwall interaction in the single-walled BN-NT bundle has essentially no effect on the nonlinear optical properties. The prominant features in the spectra of \ensuremathχabc(2)(\ensuremath-2\ensuremathω,\ensuremathω,\ensuremathω) of the BN-NTs are successfully correlated with the features in the linear optical dielectric function \ensuremathε(\ensuremathω) in terms of single-photon and two-photon resonances.