物理学报2017，Vol.66Issue(6)：275-286,12.DOI:10.7498/aps.66.067401
采用第一性原理研究钼掺杂浓度对ZnO物性的影响
Effect of Modoping concentration on the physical properties of ZnO studied by first principles
摘要
Abstract
The experimental results of red-shift and blue-shift in absorption spectrum of Mo-doped ZnO 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 ZnO, 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.关键词
Mo掺杂ZnO/第一性原理/吸收光谱/导电性质Key words
Modoped ZnO/first principals/absorption spectrum/electronic conductivity引用本文复制引用
贾晓芳,侯清玉,赵春旺..采用第一性原理研究钼掺杂浓度对ZnO物性的影响[J].物理学报,2017,66(6):275-286,12.基金项目
国家自然科学基金(批准号:61366008, 61664007, 11672175)资助的课题. Project supported by the National Natural Science Foundation of China (Grant Nos. 61366008, 61664007, 11672175). （批准号:61366008, 61664007, 11672175）
