The stability of the decorated Li atoms onto the defective substrates were verified using AIMD simulations and Andersen thermostat conducted at 300 K based on canonical ensemble (NVT). A time-step of 1 femto-second (fs) was used to obtain a total simulation time of 2 picoseconds (ps) over 2000 iterations. The Li decorated defective substrates at different instances of time during the simulation can be observed in Fig. 6 along with the variation in the total potential energy and temperature in Fig. 7. The Li adatom remains bonded to the defective silicene substrates until the end of the total simulation time, which along with the minimal variation in the temperature and potential energy proves the stability of the Li adatom on top of the defective silicene substrates.