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Updated: May 16, 2026
Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Second Harmonic Generation and Bulk Photovoltaic Effect in Boron Nitride Nanotubes: A Systematic Ab Initio
Han Liu1, Anbing Zhang1, Shi Qiu1
1Key Laboratory of Materials Modification by Laser, Ion and Electron Beams (Dalian University of Technology), Ministry of Education, School of Physics, Dalian 116024, China.
Abstract:
Boron nitride nanotubes (BNNTs) are promising for nonlinear optics, yet their nonlinear optical properties (NLOPs), particularly for small diameters (<20 Å), remain insufficiently understood. Using density functional theory, we systematically investigate one-dimensional BNNTs and their two-dimensional counterpart, hexagonal boron nitride (h-BN), focusing on their structures, electronic properties, and second-order responses. We find that BNNTs exhibit a significantly enhanced second-harmonic generation (SHG) and bulk photovoltaic effect (BPVE) compared to h-BN, with strong dependence on diameter and chirality. Zigzag and chiral BNNTs show pronounced enhancement, whereas armchair BNNTs display a negligible response due to centrosymmetry. The enhancement is attributed to curvature-induced hybridization and quantum confinement. Through analysis of valence band contributions and density of states, we elucidate the underlying electronic mechanisms and propose a synergistic model for the regulation of NLOPs by chirality and diameter. Our results establish a clear structure-property relationship, providing a theoretical framework for designing low-dimensional optoelectronic and nonlinear photonic devices.
