Researchers have proposed and studied many methods to reduce energy consumption in the construction sector. However, simultaneous use of phase‐change material (PCM) and green roofs in a building with double‐ or triple‐skin facades (DSF or TSF) has not been analyzed to date. Accordingly, this is the first study to evaluate and compare the design of two scenarios combining passive and active methods, including (1) simultaneous use of a DSF, PCM, green roof, and photovoltaics (PV), and (2) simultaneous use of a TSF, PCM, green roof, and PV in hot arid steppe‐dry mid‐latitude (Tehran) desert biome‐dry tropical (Yazd), and mild‐humid climate (Amol) in Iran. It was found that the first scenario works better in reducing the heating load and the second scenario is more effective in reducing the cooling load. The results indicate that the reduction of the annual heating load in the first scenario was 49, 45.1, and 40.7 MWh/year in Tehran, Yazd, and Amol, respectively, and that the reduction of cooling load in the second scenario was 48.4, 31.9, and 16 MWh/year in Yazd, Tehran, and Amol, respectively. The 14 different modes of combining these passive methods and PV system were then compared. The results indicate that the second proposed scenario caused the lowest annual energy consumption compared to that of other modes and saved 70% of annual energy consumption. Consequently, the effect of leaf area index, cavity width, and orientation that are selected as primary parameters affecting the thermal performance of the mentioned methods on this scenario were investigated.