The optimized structures of the ZnO sodalite-like cages (ZnOSLs) doped by single metal atoms (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Pd, Ag, Pt and Au) and single nonmetal atoms (B, C, N, Al, Si, P, Ga and Ge) were obtained using DFT/B3LYP method. The energetics and thermodynamic properties for doping processes of single metal atom to Zn V of the Zn vacancy defect ZnOSL surface, (ZnOSL ? Zn V ) and nonmetal atom to O V of the O vacancy defect ZnOSL surface, (ZnOSL ? O V ) were obtained. The binding abilities of transition metal dopants to Zn V of [ZnOSL ? Zn V ] and nonmetal dopants to O V of [ZnOSL ? O V ] surfaces are in orders: Crrespectively. Energy gaps and NBO partial charges for low-spin and high-spin states of metal and nonmetal-doped ZnOSLs and their analyses are reported. Graphical Abstract Keywords Low-spin Á High-spin state Á ZnO sodalite-like cage Á Metal doping Á Nonmetal doping Á DFT Á NBO Electronic supplementary material The online version of this article (