| 应力下OsSi2电子结构和光学特性研究 |
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| 引用本文： | 李旭珍,谢泉,陈茜,赵凤娟,崔冬萌.应力下OsSi2电子结构和光学特性研究[J].科学通报,2010,55(9):746-751. |
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| 作者姓名： | 李旭珍 谢泉 陈茜 赵凤娟 崔冬萌 |
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| 作者单位： | 贵州大学理学院;贵州大学新型光电子材料与技术研究所; |
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| 基金项目： | 国家自然科学基金(批准号:60766002);;贵州省优秀科技教育人才省长专项基金(编号:Z053114);;贵州省委组织部高层人才科研资助项目(编号:Z053123);;科技部国际合作专项(编号:2008DFA52210);;贵州省信息产业厅项目(编号:0831)资助 |
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| 摘 要： | 采用基于第一性原理的密度泛函理论(Density Functional Theory)赝势法, 对各向同性形变下OsSi2的电子结构、态密度和光学性质进行了理论计算. 计算结果表明, 当晶格常数从96%, 100%, 104%依次进行各向同性形变时, OsSi2的带隙逐渐减小. 当晶格参数被压缩到原来的96%时, OsSi2的间接带隙值Eg=0.928 eV, 当晶格参数被拉伸到原来的104%时, OsSi2的间接带隙值Eg=0.068 eV. 其光学特性曲线向低能方向漂移, 晶格拉伸使得OsSi2的静态介电函数增大而压缩使其减小; 晶格压缩可以使其吸收响应增强, 进而提高光电转换效率.
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| 关 键 词： | OsSi2 第一性原理 应力 电子结构 光学特性 |
| 收稿时间： | 2009-08-18 |
The study on the electronic structure and optical properties of stressed OsSi_2 |
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| LI XuZhen,XIE Quan,CHEN Qian,ZHAO FengJuan & CUI DongMeng Institute of New Optoelectronic Materials , Technology,College of Science,Guizhou University,Guiyang ,China.The study on the electronic structure and optical properties of stressed OsSi_2[J].Chinese Science Bulletin,2010,55(9):746-751. |
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| Authors: | LI XuZhen XIE Quan CHEN Qian ZHAO FengJuan & CUI DongMeng Institute of New Optoelectronic Materials Technology College of Science Guizhou University Guiyang China |
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| Institution: | LI XuZhen,XIE Quan,CHEN Qian,ZHAO FengJuan & CUI DongMeng Institute of New Optoelectronic Materials , Technology,College of Science,Guizhou University,Guiyang 550025,China |
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| Abstract: | A detailed theoretical study of electronic structure,density of states and optical properties of OsSi2 under isotropic lattice deformation was performed by means of first-principles pseudopotential method. It was found that the isotropic lattice deformation results in the decrease in the energy gap from 96% lattice to 104% lattice. When the crystal lattice is 96% compressed,the indirect band gap is 0.928 eV; 104% stretched,the indirect band gap is 0.068 eV. Furthermore,the curve of optical properties tend t... |
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| Keywords: | OsSi2 first-principles stress electronic structure optical properties |
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