TinO2n-1 Magneli phases studied using density functional theory

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Defects in the rutile TiO2 structures have been extensively studied, but the intrinsic defects of the oxygen-deficient TinO2n-1 phases have not been given the same amount of consideration. Those structures, known as Magneli phases, are characterized by the presence of ordered planes of oxygen vacancies, also known as shear planes, and it has been shown that they form conducting channels inside TiO-basedmemristor devices. Memristors are excellent candidates for a new generation of memory devices in the electronics industry. In this paper we present density-functional-theory-based electronic structure calculations for TinO2n-1 Magneli structures using PBESol+U (0 <= U <= 5 eV) and Heyd-Scuseria-Ernzerhof functionals, showing that intrinsic defects present in these structures are responsible for the appearance of states inside the band gap, which can act as intrinsic dopants for the enhanced conductivity of TiO2 memristive devices.