DFT Investigations of Ti, V Doped ZnO Based Diluted Magnetic Semiconductors

Abstract

The injection impurity element into ZnO has added new dimension to its versatile applications particularly in spintronics and optoelectronics. In this work, we are reporting effect of non magnetic Ti, and magnetic V impurities in ZnO. The substitution of impurity atoms have been done in ground state wurtzite (WZ) and meta stable zinc-blende (ZB) structure. Our investigations have revealed a small difference in WZ and ZB geometries of contaminated ZnO reflecting on the possibility of their experimental fabrication. Spin polarized electronic structures resembled nonmagnetic nature of Ti:ZnO in WZ and magnetic nature in ZB geometry. Similarly introduction of V in to ZnO induced magnetization in ZnO in both WZ and ZB geometry. For these investigations, we have adapted DFT approach using FP-L(APW+lo) method implemented in WIEN2k code.