Determinants of interchain coupling properties of Te atomic chains

Abstract

Abstract The coupling effect of one-dimensional (1D) materials is of great significance for the practical application of 1D materials in high-density memory devices and ultra-micro nanometer array lasers. However, the determinants of the coupling effect remain debated. Here, using first principles methods, we investigate the effects of chirality, size and stacking mode on the stability and electronic properties of few-chain Te nanowires. We find that the stacking mode and size play a dominant role in the stability of the nanowires, while the chirality and size have a key effect on the electronic structures. These phenomena are mainly due to the quantum size effect and the special helical structure of the Te chain. Our findings provide the means for adjusting the band gap and the candidates for constructing n-type spin devices, which serve as a basis for the research and manufacture of new nano electronic devices.