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| Zn2SiO4电子结构及光学性质的第一性原理计算 | |
| 引用本文： | 张志伟,潘勇,廉琪,沈喜海,邵丽君,张卫国. Zn2SiO4电子结构及光学性质的第一性原理计算[J]. 河北科技师范学院学报, 2011, 25(2): 17-21 |
| 作者姓名： | 张志伟 潘勇 廉琪 沈喜海 邵丽君 张卫国 |
| 作者单位： | 1. 河北科技师范学院理化学院,河北秦皇岛,066600 2. 昆明贵金属研究所 3. 河北科技师范学院理化学院,河北秦皇岛,066600;燕山大学材料科学与工程学院 |
| 基金项目： | 河北科技师范学院科研创新团队基金资助项目 |
| 摘 要： | 使用基于第一性原理的密度泛函理论(DFT)赝势平面波方法,对三斜结构的Zn2SiO4的能带结构、态密度和光学性质进行了理论计算.能带计算结果表明,Zn2SiO4是具有能隙为1.086 eV的直接带隙半导体;其价带主要是由Zn的3d态电子和O的2P态电子构成,导带在6.5～7.5 ev之间,起主要贡献的是Zn的3p和4s... |
| 关 键 词： | Zn2SiO4 第一性原理 电子结构 光学性质 |
First Principles Investigation of Electronic Structure and Optical Properties of Zn2SiO4 Phosphors |
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| ZHANG Zhi-wei,PAN Yong,LIAN Qi,SHEN Xi-hai,SHAO Li-Jun,ZHANG Wei-guo. First Principles Investigation of Electronic Structure and Optical Properties of Zn2SiO4 Phosphors[J]. Journal of Hebei Normal University of Science & Technology, 2011, 25(2): 17-21 | |
| Authors: | ZHANG Zhi-wei PAN Yong LIAN Qi SHEN Xi-hai SHAO Li-Jun ZHANG Wei-guo |
| Affiliation: | 1,3(1 College of Physics and Chemistry,Hebei Normal University of Science and Technology,Qinhuangdao Heibei,066600,China;2 Kunming Institute of Precious Metal;3 College of Materials Science and Engineering;China) |
| Abstract: | Based on the density functional theory,the geometries,electrical structures and optical properties of Zn2SiO4 system are studied by first-principles ultra-soft pseudopotential plane-wave approach.Zn2SiO4 have direct energy band gaps,which are promising semiconductors for short-wave-length optoelectronic devices.The 3d states of Zn and 2p states of O mostly contribute to the top of the valence band,and the 3s and 4s states of Zn make major effects on the conduction band which is between 6.5~7.5 eV.For optical properties of Zn2SiO4,the dielectric is 1.793,the absorption coefficient is as large as 8.56×104 cm-1,and the refractive index n0 equals 3.35. |
| Keywords: | Zn2SiO4 first-principles electrical structures optical properties |
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