| Popis: |
This work deals with the doping effects in the structural and electronic properties of the alanine adsorption on the black phosphorene layer. Studies are done using ab-initio total energy calculations within the periodic density functional theory (DFT) together with the generalized gradient approximation (GGA) and the pseudopotential method. Van der Waals effect is taken into account in the calculations provided that molecules may be polar. To start studies the alanine is allowed interacting with the pristine phosphorene with results indicating that only weak interactions are manifested. Metallic (aluminum, gallium and boron) atoms as impurities are incorporated in the phosphorene to transform the layer into a more reactive material to enhance the interactions between the molecule and the phosphorene. In fact, this is achieved and as a result the binding energies increase, in such a way that chemisorption is obtained. In this way the most reactive system corresponds to that doped with Al. This is corroborated by the binding energy results. The electronic properties are explored considering the total density of states and the projected density of states. No significant changes are obtained concerning the band gap energies as a consequence of the alanine adsorption. At last, the charge density plots exhibit the covalent bonds manifestations between the molecule and the surface impurity. |
