Semiconductor materials with wide bandgaps are extensively employed for gas detection due to their advantages of low cost, high sensitivity, fast speed, excellent stability, and distinctive selectivity. Previous studies have reported on different kinds of semiconductor materials and their complex synthesis procedures. However, the research progress on gas-sensitive mechanisms seriously lags behind the performance improvement. The research route of the gas-sensing mechanism is not clear, resulting in an unclear development direction of novel sensitive materials. This review aims to summarize existing approaches and their progress on the interpretation of gas-sensing mechanisms in semiconductors, such as the calculations based on density functional theory, semiconductor physics, and in situ experiments. Ultimately, a reasonable route for the mechanism investigation has been proposed. It guides the development direction of novel materials and reduces the cost of screening highly selective materials. Overall, this review can provide helpful guidance concerning the gas-sensitive mechanism for scholars.