Climate change, characterized by rising atmospheric CO2 levels and temperatures, poses significant challenges to global crop production. Sweet sorghum, a prominent C4 cereal extensively grown in arid areas, emerges as a promising candidate for sustainable bioenergy production. This study investigated the responses of photosynthesis and leaf-scale water use efficiency (WUE) to varying light intensity (I) in sweet sorghum under different temperature and CO2 conditions. Comparative analyses were conducted between the An-I, gs-I, Tr-I, WUEi-I, and WUEinst-I models proposed by Ye et al. and the widely utilized the non-rectangular hyperbolic (NRH) model for fitting light response curves. The Ye's models effectively replicated the light response curves of sweet sorghum, accurately capturing the diminishing intrinsic WUE (WUEi) and instantaneous WUE (WUEinst) trends with increasing I. The fitted maximum values of An, gs, Tr, WUEi, and WUEinst and their saturation light intensities closely matched observations, unlike the NRH model. Despite the NRH model demonstrating high R2 values for An-I, gs-I, and Tr-I modelling, it returned the maximum values significantly deviating from observed values and failed to generate saturation light intensities. It also inadequately represented WUE responses to I, overestimating WUE. Across different leaf temperatures, An, gs, and Tr of sweet sorghum displayed comparable light response patterns. Elevated temperatures increased maximum An, gs, and Tr but consistently declined maximum WUEi and WUEinst. However, WUEinst declined more sharply due to the disproportionate transpiration increase over carbon assimilation. Critically, sweet sorghum An saturated at current atmospheric CO2 levels, with no significant gains under 550 μmol mol−1. Instead, stomatal closure enhanced WUE under elevated CO2 by coordinated gs and Tr reductions rather than improved carbon assimilation. Nonetheless, this response diminished under simultaneously high temperature, suggesting intricate interplay between CO2 and temperature in modulating plant responses. These findings provide valuable insights into photosynthetic dynamics of sweet sorghum, aiding predictions of yield and optimization of cultivation practices. Moreover, our methodology serves as a valuable reference for evaluating leaf photosynthesis and WUE dynamics in diverse plant species.