Abstract We present molecular dynamics calculations of a h-BN nanoribbon designed for vibrational energy harvesting. We calculate the piezoelectric voltage generated at the ends of the device as a function of time and for different levels of an external compressive strain. Through the full atomistic description of the nanoribbon dynamics we demonstrate that driving the system into a non-linear dynamical regime greatly increases its harvesting efficiency. A comparative analysis of the piezo-voltage dependence on the compressive strain, obtained from a previously reported description of the nanoribbon dynamics and from the more accurate molecular dynamics, reveals that the method here presented gives a more precise description of the effect of in-plane vibration of the atoms on the harvesting performance of the device.