The papers from this special section addresses the topic of sustainable cyber-physical systems (CPSs). The research on CPSs addresses the close interactions between the cyber computational components and the physical components spanning from mechanical components, energy systems, human activities, to surrounding environment. CPS is expected to play a major role in the development of next-generation smart energy systems and data centers. Innovative computational methodologies such as green and energy efficient cyber-physical system design have become critical to enable the sustainable development of such systems. These technologies can be used to tackle various sustainability challenges, such as the reduction of energy induced from the large scale data center computing infrastructures, the improvement of computational efficiency in smart energy systems and connected vehicle systems, and the exploration of the renewable energy resources to mitigate classical energy usages.