Doping effects in the alanine-black phosphorene interactions: First principles studies

This work deals with the doping effects in the structural and electronic properties of the black phosphorene layeralanine interactions. At first the alanine is allowed to interact with the pristine phosphorene, the results indicate that only weak interactions are manifested. Phosphorene layer is transformed into a more reactive material by adding impurity atoms (aluminum, gallium and boron) in such a way that chemisorption is obtained. In this way the most reactive is that system doped with aluminum. Electronic band structure and total density of states are modified since the energy band gap decreases as the alanine is adsorbed and increases when the impurity is incorporated in the structure. At last, the charge density plots exhibit the covalent bonds manifestations between the molecule and the surface impurity.