The Investigation of Electronic Structure of Transition Metal Doped TiO2 for Diluted Magnetic Semiconductor Applications: A First Principle Study

Although titanium dioxide (TiO2) is a non-magnetic semiconductor material nevertheless it can be transformed into a magnetic semiconductor material, i.e. diluted magnetic semiconductor (DMS), by adding impurities which have magnetic properties. Transition metals are good candidate impurities to be added to TiO2 to form a DMS. This paper reports our investigations on the trends of electronic structure and magnetic properties of TiO2 based DMS with transition metals impurities (Sc, V, Cr, Mn, Fe, Co, Ni, Cu and Zn) by using density functional theory (DFT). TiO2-Fe and TiO2-Mn have big magnetic moment, with the values are about 4.21 Bohr Mag/cell and 3.48 Bohr Mag/cell, respectively. However, based on density of states, TiO2-Sc and TiO2-Ni have no change the magnetic characteristic of pure TiO2. Based on the magnetic and semiconductor properties, the candidates for DMS are TiO2-V, TiO2-Cr,TiO2-Mn, TiO2-Fe, and TiO2-Co system.