| C和F掺杂p型ZnO的第一性原理研究 |
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| 引用本文： | 李强,向晖,谭兴毅,杨永明.C和F掺杂p型ZnO的第一性原理研究[J].人工晶体学报,2017,46(11):2159-2163. |
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| 作者姓名： | 李强 向晖 谭兴毅 杨永明 |
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| 作者单位： | 湖北民族学院新材料与机电工程学院,恩施,445000;湖北理工学院数理学院,黄石,435003 |
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| 基金项目： | 湖北省自然科学基金(2014CFB619,2014CFB342);湖北民族学院博士启动基金(MY2012B006);湖北民族学院院内青年科研基金(MY2017Q006) |
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| 摘 要： | 采用基于密度泛函理论的第一性原理计算方法对C/F单掺杂ZnO和C-F共掺杂ZnO的O位体系进行了研究,讨论了掺杂体系的稳定性、电子结构和电学性质、光学性质.研究结果表明C和F共掺的形成能比C单掺的形成能小很多,即C和F共掺增加了体系的稳定性;计算获得的电导率之比分别为σC-ZnO/σZnO=9.45,σF-ZnO/σZnO=6.78,σC-F-ZnO/σZnO=19.62,显然,C和F共掺杂对ZnO体系的电导率增强效果最明显;载流子迁移率之比μC-ZnO/μZnO=1.67,μF-ZnO/μZnO =2.31,μC-F-ZnO/μZnO=2.50,说明C和F共掺增加了载流子迁移率.综合电导率和载流子迁移率二者结果,可认为C和F共掺极大地提高了ZnO的导电性.ZnO掺杂体系在可见光波长范围内透射率大于95;,具有良好的透光性.计算结果为实验上制备p型透明导电ZnO材料提供了理论指导.
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| 关 键 词： | 掺杂ZnO 电子结构 电学性质 光学性质 |
First-principles Study of p-type ZnO Doped by C and F |
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| LI Qiang,XIANG Hui,TAN Xing-yi,YANG Yong-ming.First-principles Study of p-type ZnO Doped by C and F[J].Journal of Synthetic Crystals,2017,46(11):2159-2163. |
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| Authors: | LI Qiang XIANG Hui TAN Xing-yi YANG Yong-ming |
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| Abstract: | In the paper,the stability,electronic structures,electrical and optical properties of p-type zinc oxide (ZnO) and C/F doped or C-F codoped ZnO systems have been studied,based on the density functional theory of the first-principles calculation method.The results show that the formation energy of C-F codoped ZnO systems are smaller than the C doped ZnO systems,so the C-F codoping method can enhance the stability of the materials.The ratio of electrical conductivity are σC-ZnO/σZnO =9.45,σF-ZnO/σZnO =6.78,σC-F-ZnO/σZnO =19.62,which shows that the C-F codoping ZnO systems can enhance the electrical conductivity.Forthermore,the ratio of carrier mobility are μC-ZnO/μZnO =1.67,μF-ZnO/μZnO =2.31,μC-F-ZnO/μZnO =2.50,So the codoping method also can enhance the electrical properties.On the other hand,the transmission index of doped systems are higher than 95; in the visible light range,which shows that C/F doped and C-F codoped ZnO have good optical properties.These calculated results provide theoretical guidance for the experimental prepared pure p-type ZnO with good electrical and optical properties. |
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