Facile one-pot synthesis and band gap calculations of ZnxCd1−xS nanorods

• ZnCdS nanorods were prepared by a facile one-pot synthesis.
• The structural and optical properties could be tuned by changing ratio of precursors.
• First-principles calculations were utilized to prove the variation trend of band gap.

zWe reported that ZnxCd1−xS (ZnCdS) nanorods could be synthesized via a facile, nontoxic one-pot method. Structural and optical properties of ZnCdS nanorods were characterized by relevant equipments. The x value (Zn/(Zn+Cd)) could be altered across the entire range from 0.21 to 0.89 by changing the ratio of cation precursor contents. The band gap energy (Eg) could be tuned linearly from 2.68 eV to 3.59 eV with respect to x. We also performed first-principles calculations to prove the experimental variation trend of band gap energy. Results showed that the replacement between Zn and Cd influenced the distribution of the electronic structure, and therefore determined the band gap energy.