A First Principle Study of the Electronic Structures of Transition Metal Doped GaN for Diluted Magnetic Semiconductor Applications

Gallium nitride (GaN) is a well-known non-magnetic semiconductor material. However it can be transformed into magnetic material, i.e. diluted magnetic semiconductor (DMS), by adding magnetic materials as impurities. Since transition metal elements have magnetic properties, hence can be used as impurity elements for forming DMS. This paper reports our investigation of the electronic structure of GaN doped with transition metal elements (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn) by using density functional theory (DFT). Based on the results, GaN-Sc; GaN-Zn and GaN-Cu have no magnetic characteristic. GaN-Ti; GaN-V; GaN-Fe, GaN-Cr; GaN-Co; GaN-Ni; GaN-Fe have a magnetic characteristic. GaN-Co and GaN-Fe are the candidate to apply to DMS, because they have magnetic and semiconductor properties. These two properties are the main character of DMS.