1D/2D van der Waals Heterojunctions Composed of Carbon Nanotubes and a GeSe Monolayer

Based on first-principles calculations, we propose van der Waals (vdW) heterojunctions composed of one-dimensional carbon nanotubes (CNTs) and two-dimensional GeSe. Our calculations show that (n,0)CNT/GeSe (n = 5–11) heterojunctions are stable through weak vdW interactions. Among these heterojunctions, (n,0)CNT/GeSe (n = 5–7) exhibit metallic properties, while (n,0)CNT/GeSe (n = 8–11) have a small bandgap, lower than 0.8 eV. The absorption coefficient of (n,0)CNT/GeSe (n = 8–11) in the ultraviolet and infrared regions is around 10(5) cm(−1). Specifically, we found that (11,0)CNT/GeSe exhibits type-II band alignment and has a high photoelectric conversion efficiency of 17.29%, which suggests prospective applications in photoelectronics.