| Uniaxial stress influence on lattice, band gap and optical properties of n-type ZnO： first-principles calculations |
| |
| 引用本文： | 杨平,李培,张立强,王晓亮,王欢,宋喜福,谢方伟.Uniaxial stress influence on lattice, band gap and optical properties of n-type ZnO： first-principles calculations[J].中国物理 B,2012(1):399-403. |
| |
| 作者姓名： | 杨平 李培 张立强 王晓亮 王欢 宋喜福 谢方伟 |
| |
| 作者单位： | Laboratory of Advanced Manufacturing & Reliability for MEMS/NEMS/OEDS,School of Mechanical Engineering,Jiangsu University |
| |
| 基金项目： | Project supported by the National Natural Science Foundation of China （Grant No. 61076098） and the Innovative Foundation for Doctoral Candidate of Jiangsu Province, China （Grant No. CX10B_252Z）. |
| |
| 摘 要： | The lattice,the band gap and the optical properties of n-type ZnO under uniaxial stress are investigated by firstprinciples calculations.The results show that the lattice constants change linearly with stress.Band gaps are broadened linearly as the uniaxial compressive stress increases.The change of band gap for n-type ZnO comes mainly from the contribution of stress in the c-axis direction,and the reason for band gap of n-type ZnO changing with stress is also explained.The calculated results of optical properties reveal that the imaginary part of the dielectric function decreases with the increase of uniaxial compressive stress at low energy.However,when the energy is higher than 4.0 eV,the imaginary part of the dielectric function increases with the increase of stress and a blueshift appears.There are two peaks in the absorption spectrum in an energy range of 4.0-13.0 eV.The stress coefficient of the band gap of n-type ZnO is larger than that of pure ZnO,which supplies the theoretical reference value for the modulation of the band gap of doped ZnO.
|
| 关 键 词： | uniaxial stress first-principles optical properties n-type ZnO |
| 本文献已被 CNKI 维普 等数据库收录！ |
|
