Abstract:
The ab initio Density Functional Theory (DFT) have demonstrated acceptable role in complementing material development efforts. A number of materials have been predicted by DFT, with some of these materials already synthesized. DFT will accurately determine the energetic properties of molecular species, and periodic solids, while it will underestimate by about 47% the bandgap of insulators and semiconductors. To address this shortcoming, a multiple linear regression method has been used to formulate a model, where the model has DFT calculated data as its input. The differences between the predicted bandgap using the model and the experimental values have close proximity (±7% around experimental values) which suggest that the formulated model is adequate for predicting bandgap in cubic semiconductors and insulators
