First-Principles Study on the Spin Polarization of Single-Walled Arsenic Nitride Nanotubes Decorated with C, O, Ge, and Se

This article utilizes first-principles calculations within the density functional theory framework, employing spin generalized gradient approximation, to investigate the spin polarization of arsenic nitride nanotubes (AsNNTs). It is found that AsNNT does not exhibit spin polarization and has a bandgap of 1.05 eV, indicating that it is a semiconductor. Decoration with C, O, Ge, and Se on AsNNT induces spin polarization, resulting in magnetic moments of 1.001, 0.916, 0.770, and 0.967 mu B, respectively. Meanwhile, all decorated configurations exhibit narrow bandgap semiconductor properties. Furthermore, the nonequilibrium Green's function method is used to study the spin-polarized current of AsNNT decorated with C, O, Ge, and Se. It is found that AsNNTs decorated with C, Ge, and Se have relatively small spin current values. Notably, the Se-decorated AsNNT exhibits the highest degree of spin polarization, with the spin current being nearly fully polarized. Spin polarization in AsNNTs using first-principles calculations is investigated. AsNNTs exhibit a direct bandgap of 1.05 eV, indicating semiconductor behavior. Decoration with C, O, Ge, and Se modifies band structures, yielding narrower bandgaps of 0.33, 0.18, 0.08, and 0.22 eV, respectively. All decorated AsNNTs show spin polarization with magnetic moments: 1.001 mu B (C), 0.916 mu B (O), 0.770 mu B (Ge), and 0.967 mu B (Se). Spin current calculations reveal generally small values, except for complete polarization observed in Se-decorated AsNNTs at 0.3 V bias.image (c) 2024 WILEY-VCH GmbH