4. Conclusion
The geometric structures and electronic properties of the pristine and different Al-doped h-BN in the presence and absence of an adsorbed p-NP molecule were explored using DFT calculations. In the most stable states, the Ead corresponding to the adsorption of p-NP on the pristine and Al-doped sheets were calculated to be +13.5 and −20.4 kcal/mol, respectively. Interaction of h-BN with the molecule from its nitro group (–NO2) is energetically more favorable than its hydroxyl group (–OH). HOMO/LUMO energy gap of the Al-doped sheet is dramatically decreased from 5.39 to 1.23 eV and it becomes a p-type semiconductor upon p-NP adsorption. It suggests that Al-doped sheet might be electronically sensitive to the presence of p-NP molecule. Interaction of h-BN with molecule from its nitro group (–NO2) is energetically more favorable than its hydroxyl group (–OH).