Optimizing the photovoltaic effect in one-dimensional single-wall carbon nanotube @ MoS2 van der Waals heteronanotubes

One-dimensional single-wall carbon nanotube (1D-SWCNT)@MoS2 van der Waals (vdW) heteronanotubes (HNTs) have inherited extensive attention due to their fascinating properties and increasing mature methods. However, the curvature and chirality dependence of photovoltaic properties in such kind of 1D systems remain unclear. In our work, we explore the electronic and photoelectric properties of 1D-SWCNT@MoS2 vdW HNTs based on the atomic-bond-relaxation approach and the modified detailed balance principle by quantization of band offset and carrier transport behaviors. We find that the optimized power conversion efficiency (PCE) of zigzag-SWCNT@ zigzag-MoS2 HNTs is ∼5.3% at the diameter of 3.1 nm, while that of zigzag-SWCNT@ armchair-MoS2 HNTs is ∼4.9% at 3.3 nm. Moreover, the PCE can be enhanced further by intercalating h-BN layers at the interface of 1D-vdW HNTs. Our results suggest that 1D-SWCNT@MoS2 HNTs can be served as promising building blocks for the new type of photovoltaic devices.