物理学报Issue(10)：1-7,7.DOI:10.7498/aps.63.107101
V高掺杂ZnO最小光学带隙和吸收光谱的第一性原理研究
First principles study of the effect of high V doping on the optical band gap and absorption sp ectrum of ZnO
摘要
Abstract
Nowadays, the studies on optical band gap and absorption spectrum of V doped ZnO have presented two distinctly different experimental results, that is, the blue shift increases and decreases when the mole fraction of impurity increases in a range from 0.0417 to 0.0625. To solve this contradiction, according to the first-principles plane-wave ultrasoft pseudopotential of the density functional theory, we set up models for a pure ZnO cell and two supercells of Zn1−xVxO (x=0.0417, 0.0625) to calculate the total density of state, partial density of state, magnetism and absorption spectrum through using the method of GGA+U . The calculation results indicate that with the doping amount increasing from 2.083 at%to 3.125 at%, the magnetic moment of doping system increases and magnetism augments, too. Moreover, the volume of doping system increases, the total energy decreases and the formation energy becomes lower, thereby making the system more stable. Meanwhile, its optical band gap becomes wider, and the absorption spectrum shifts toward low energy. The calculation results are consistent with the experimental data.关键词
V高掺杂ZnO/光学带隙/吸收光谱/第一性原理Key words
V heavy doping ZnO/optical band gap/absorption spectrum/first-principles引用本文复制引用
郭少强,侯清玉,赵春旺,毛斐..V高掺杂ZnO最小光学带隙和吸收光谱的第一性原理研究[J].物理学报,2014,(10):1-7,7.基金项目
国家自然科学基金(批准号:61366008,51261017)、教育部“春晖”计划和内蒙古自治区高等学校科学研究计划(批准号:NJZZ13099)资助的课题. Project supported by the National Natural Science Foundation of China (Grant Nos.61366008,51261017), the “Chunhui”Program of Ministry of Education, China, and the Scientific Research Program of Institution of Higher Education of Inner Mongolia Autonomous Region, China (Grant No. NJZZ13099) （批准号:61366008,51261017）
