Chemical Trend in Band Structure of 3d-Transition-Metal-Doped AlN Films

Band structure calculations for radiofrequency-sputtered AlN-films doped with various 3d-transition-metals (TM: V, Cr, and Mn) were conducted to investigate the origin of the characteristic optical absorption structures. Experimentally evaluated crystal structures and lattice constants of the synthesized films were adopted for supercells. The model calculations showed that additional energy bands mainly consisting of 3d e and t states of TMs are formed in the band gap of AlN (6.2 eV), and that their potentials depend on the TM species. It was also shown that the Fermi levels of Cr- and Mn-doped AlN lie within the spin-up t band, while the Fermi level of V-doped AlN lies between the spin-up e and t bands. These findings imply that the materials have TM species-dependent, multiple absorption paths with lower energy than the band gap energy of AlN, resulting in optical absorption in the near-ultraviolet, visible, and infrared regions.