Bio-based fuels have become popular being efficient, cost-effective, and eco-friendly alternatives to fossil fuels. Among plant sources exploited as feedstocks, C4 grasses, such as sugarcane, maize, sorghum, and miscanthus, are highly resourceful in converting solar energy into chemical energy. For a sustainable and reliable supply of feedstocks for biofuels, we expect dedicated bioenergy crops to produce high biomass using minimum input resources. In recent years, molecular and genetic advancements identified various factors regulating growth, biomass accumulation, and assimilate partitioning. Here, we reviewed important genes involved in cell cycle regulation, hormone dynamics, and cell wall biosynthesis. A number of important transcription factors and miRNAs aid in activation of important genes responsible for cell wall growth and re-construction. Also, environmental components interacting with genetic controls modulate plant biomass by modifying gene expression in multiple interacting pathways. Finally, we discussed recent progress using hybridization and genome editing techniques to improve biomass yield in C4 grasses. This review summarizes genes and environmental factors contributing biomass yield in C4 biofuel crops which can help to discover and design bioenergy crops adapting to changing climate conditions.