掺氢aln及zno基稀磁半导体材料的第一性原理研究理论物理专业论文.docxVIP

and and ZnO-based diluted magnetic semiconductor materials．Moreover,the presence of hydrogen has a significant impact on material properties．Therefore，in this dissertation based on first-principles calculations the hydrogen—doped A1N and ZnO．based diluted magnetic semiconductor materials have been studied．The main contents are as follows： First of all，the research background were introduced，including the developments of semiconductor materials，spintronics，ZnO—based and AIN-based diluted magnetic semiconductor and the effect of hydrogen on the doped semiconductor material properties． Meanwhile，the details to the theoretical basis and implementation process of first-principles calculation involved in this thsis were also presented． Secondly,structural stability and vibrational properties of hydrogen—doped p-type AIN materials were investigated using first-principles methods．We studied the existence and bonding of hydrogen in the group-II(Be，Mg，Ca,Sr,Ba)·doped AIN，and obtained the vibrational frequencies of relevant hydrogen complex which were significant to the experiment study．Furthermore，the calculated results indicate that the stability and vibrational properties are greatly influenced by the variation of the size of doped ion． Anharmonic effect on the vibrational frequencies，caused b多the light quality of ～ hydrogen，Was taken into account．That ensured US to achieve accurate calculated results． - Next，we turned to the Co-doped ZnO materials，the existence of hydrogen atoms，as well as electronic structure and vibrational properties were studied．The geometry of hydrogen and its bonding were investigated by the first-principles calculation．The results indicate that hydrogen is strongly formed with O atom，exhibiting+1 charged and acting 弱a donor．Taking into account the effect of anharmonic contribution，we studied the 10cal vibrational mode(LVM)of O—H complex，and obtained the vibrational frequencies for hydrogen in its stable positions．Our results．provide