Interesting Magnetic and Optical Properties of ZnO Co-doped with Transition Metal and Carbon  

过渡金属与碳共掺ZnO磁光学性质的第一性原理研究

作　　者：邓司浩[1,2] 徐明[1] 段满益[2] OngBrian 

机构地区：[1]西南民族大学四川省信息材料重点实验室和电气信息工程学院,成都610041 [2]四川师范大学固体物理研究所和物理与电子工程学院,成都610068 [3]南洋理工大学国立教育学院等离子源与应用中心,新加坡637616

出　　处：《Chinese Journal of Chemical Physics》2013年第3期303-309,I0004,共8页化学物理学报（英文）

摘　　要：Magnetic and optical properties of ZnO co-doped with transition metal and carbon have been investigated using density functional theory based on first-principles ultrasoft pseudopoten- tial method. Upon co-doping with transition metal （TM） and carbon, the calculated results show a shift in the Fermi level and a remarkable change in the covalency of ZnO. Such cases energetically favor ferromagnetic semiconductor with high Curie temperature due to p-d exchange interaction between TM ions and holes induced by C doping. The total en- ergy difference between the ferromagnetic and the antiferromagnetic configurations, spatial charge and spin density, which determine the magnetic ordering, were calculated in co-doped systems for further analysis of magnetic properties. It was also discovered that optical prop- erties in the higher energy region remain relatively unchanged while those at the low energy region are changed after the co-doping. These changes of optical properties are qualitatively explained based on the calculated electronic structure. The validity of our calculation in comparison with other theoretical predictions will further motivate the experimental inves- tigation of （TM, C） co-doped ZnO diluted magnetic semiconductors.

关 键 词：ZNO CODOPING MAGNETISM Optical property 

分 类 号：O6[理学—化学]