Abstract Most of the low dimension heterostructures that have been modeled and simulated to determine various important quantum mechanical parameters are based on GaN/AlGaN and GaAs/AlGaAs. The heterostructures of newly invented material (InN/AlInN), however, have not been well studied. In this paper, novel multilayer nano-heterostructure InN/Al 0.30In 0.70N of length 288 nm have been modeled and studied to compute the energy band profile within the frame work of eight band k.p method, which graphs the energy of conduction and valence band edges versus position, and potential distribution throughout the modeled and one dimensionally simulated nano-heterostructure. In addition, electron–hole densities along with space charge densities have also been calculated for 30% Al concentration. The novelty of the nano-heterostructure due to unusual properties of InN studied by FP-LAPW and LCAO methods is also discussed. The results obtained in this paper will be applicable to the newly invented nano-opto-electronic devices.