Tunable band gap energy of single-walled zigzag ZnO nanotubes as a potential application in photodetection

ZnO nanotubes play a substantial role in various optoelectronic applications such as light-emitting diodes, solar cells and photodetectors. In this study, the structural, electronic, and optical effects of (n,0) single-walled ZnO nanotubes with different radius are discussed. An ab-initio approach of density functional theory with the generalized gradient approximation has been done by Quantum ESPRESSO software on nanotubes with n = 3 to 6. All simulated ZnO nanotubes illustrate semiconducting behavior, which due to the quantum confinement effect, the band gap value decreases by the increase in diameter. Moreover, optical characteristics including dielectric function ε(ω), refractive index n(ω), optical absorption coefficient α(ω), conductivity σ(ω), energy loss spectrum L(ω) and reflectivity R(ω) have been analyzed and compared. The predicted optical features show that the mentioned nanotubes transmit light in perpendicular polarization better than parallel one and present superior reflect characters. Additionally, ZnO NTs act as a good absorbent in the visible wavelength which they can absorb various colors of the visible spectrum or even UV emission by altering the number of n. This ability turns ZnO NTs into remarkable photodetectors. Furthermore, according to optical characteristics like energy loss spectrum and dielectric function, it is obvious that results are approximately similar for different nanotubes and despite the miner red-shift of the position of the main peak, their appearance is close to each other. Therefore, ZnO NTs can be utilized in various applications such as optical filters, polarizers, and UV shields. (a) Honeycomb lattice of ZnO single-wall nanotube geometry with lattice vectors R1 and R2; (b) Structures of the (4,0) single-walled ZnO NT. [Display omitted] •The structural, electronic and optical effects of (n,0) single walled ZnO nanotubes with different radius are discussed.•An ab-initio approach of density functional theory has been done by Quantum ESPRESSO on zigzag nanotubes with n = 3 to 6.•Optical properties such as dielectric function, refractive index, absorption coefficient and reflectivity have been analyzed.•ZnO NTs act as a good absorbent in the visible wavelength, which by altering the number of n, they can absorb various colors.