This study presents the influence of multi-skin façade (MSF) design with photovoltaic (PV) systems on the thermal behaviors and power generation potential when installed on the entire southern façade of an office building model. This study considers various flexible changes in MSF system design based on geometrical concepts. For the simulation model development, this study uses the medium-sized prototype office building model, developed based on the ASHRAE 90.1-2019. A total of 24 different patterns are created based on a pyramid configuration: triangular pyramid (TP) and rectangular pyramid (RP). Changing the tilt angle for PV integrated surfaces is the main method used to compare the power generation efficiency of different MSF configurations. Results from this analysis indicate that the proposed PV-integrated MSF system with generated patterns tends to reduce cooling and heating demands. The system also presents increased PV power generation performance compared to vertically installed PV systems (i.e., the base case). The designed pattern has the highest performance in the RP configuration, 49.4% and 46.6% higher than the base case when compared based on energy yield and energy yield per unit area parameter, respectively. Increasing the cavity depth and installing the PV-integrated roof surface angle to coincide with the local latitude can achieve efficient power generation for the TP configuration, provided that only one unit is required for a pattern. As for the RP configuration, reducing the cavity depth and combining the number of units (up to nine units) on the pattern surface can achieve the best-performing power generation, while the heating and cooling demands of the perimeter zone are not significantly impacted. The results show the influence of geometrical design aspects of MSF systems on energy efficiency and the potential to generate energy from PV systems. This study is a part of developing an energy-efficient design method for multi-skin façade systems for commercial buildings.