中文摘要：

Mo掺杂ZnO的吸收光谱红移和蓝移两种相互冲突的实验结果均有报道,但是仍然没有合理解释.为了解决该问题,本文采用基于密度泛函理论的广义梯度近似平面波超软赝势＋U方法,用第一性原理分析了Zn0.9583Mo0.0417O,Zn0.9375Mo0.0625O,Zn14Mo2O的能带结构、态密度和吸收光谱分布.结果表明,Mo掺杂量为2.08 at%—3.13 at%的范围内,随着掺杂量的增加,体系的体积逐渐增大,形成能逐渐升高,稳定性逐渐下降,掺杂逐渐困难.与此同时,所有掺杂体系均转化为n型简并半导体.与未掺杂ZnO相比,掺杂体系的带隙均变窄,吸收光谱均发生红移,Mo掺杂量越增加,掺杂体系带隙变窄减弱、吸收光谱红移减弱、电子有效质量越减小、电子浓度越减小、电子迁移率越减小、电子电导率越减小.同时,磁矩减小,掺杂体系的居里温度能达到室温以上.

英文摘要：

The experimental results of red-shift and blue-shift in absorption spectrum of Mo-doped Zn O are in mutual contradiction,and this phenomenon has not been explained rationally so far.For explaining this phenomenon,we analyze the energy band structure,state density,and absorption-spectrum distributions for each of Zn0.9583Mo0.0417O,Zn0.9375Mo0.0625O and Zn14Mo2O by first-principles calculation.The results show that within a limited doping amount range of 2.08 at%–3.13 at%,the higher Mo doping amount results in higher doping system volume,higher formation energy,lower system stability,and more difficult to dope.Meanwhile,all doping systems are converted into n-type degenerate semiconductors.Compared with the band gap of pure Zn O,the band gap of each doping system becomes narrow and the absorption spectrum shows red-shift.The higher the Mo doping amount,the weaker the narrowing of band gap becomes and the weaker the red-shift in absorption spectrum as well as the lower the electronic effective mass and the lower the electronic concentration; the lower the electronic mobility,the lower the electronic conductivity is; the lower the electronic magnetic moment is.The Curie temperature of doping system can reach a temperature higher than room temperature.