Excessive emission of CO2 leads to global warming, and CO2 reduction is a promising method to utilize excessive emission. Light-driven reactions, including photoelectrochemical (PEC) and photochemical (PC) systems, have been widely investigated, which can convert solar energy into chemical energy. In this review, the mechanism of CO2 reduction is discussed based on density functional theory (DFT) calculation and comparisons are also made in the representative light-driven devices. Also, the characteristics of candidate materials, such as semiconductors, metal organic frameworks (MOFs), layered double hydroxides (LDHs), and zeolites, etc., are included in details to explain how these characteristics influence the process of CO2 adsorption, activation, and desorption. Besides, several strategies to improve the efficiency and selectivity of catalytic reaction are also summarized. Finally, the challenges and outlook of light-driven reaction for CO2 reduction are presented.