[1]胡永红,毛彩霞.含氧空位ZnO压强依赖的晶体结构和光电性质[J].南京理工大学学报(自然科学版),2015,39(06):763.
 Hu Yonghong,Mao Caixia.Pressure-dependent crystal structure and optoeletronic properties of ZnO containing O vacancy[J].Journal of Nanjing University of Science and Technology,2015,39(06):763.
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含氧空位ZnO压强依赖的晶体结构和光电性质
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《南京理工大学学报》(自然科学版)[ISSN:1005-9830/CN:32-1397/N]

卷:
39卷
期数:
2015年06期
页码:
763
栏目:
出版日期:
2015-12-31

文章信息/Info

Title:
Pressure-dependent crystal structure and optoeletronic properties of ZnO containing O vacancy
作者:
胡永红12毛彩霞2
1.南京理工大学 材料科学与工程学院,江苏 南京 210094;
2.湖北科技学院 核技术与化学生物学院,湖北 咸宁 437100
Author(s):
Hu Yonghong12Mao Caixia2
1.School of Materials Science and Engineering,NUST,Nanjing 210094,China;
2.School of Nuclear Technology and Chemistry & Biology,Hubei University of Science and Technology,Xianning 437100,China
关键词:
含氧空位氧化锌 晶体结构 光电性质 氧空位 第一性原理计算 流体静压 能量移动
Keywords:
ZnO with O vacancy crystal structure electronic and optical properties O vacancy first principle calculation hydrostatic pressure energy shift
分类号:
O481.1
摘要:
为研究高压下含氧空位氧化锌(ZnO)的光电性质变化规律,对高压下含氧空位ZnO的晶体结构、电子结构和光学性质进行了第一性原理计算研究。研究发现:含氧空位ZnO的晶体结构、电子结构和光学性质都随流体静压增加而明显变化; 所有晶格常数均随压强增加而线性减小; 随着压强的增加,含氧空位ZnO的电学性质在压强为5 GPa附近发生突变; 其光谱中的峰位随压强的增加出现了微小能量移动; 含氧空位ZnO的电学和光学性质可以通过调节外压的方法进行调控。
Abstract:
To research the changing rule of electronic and optical properties of ZnO with O vacancy under high pressure,the crystal structure,electronic structure and optical properties of it are researched using first-principle calculations.The results show that the crystal structure,electronic and optical properties of ZnO with O vacancy vary obviously with the increase of hydrostatic pressure; all the lattice constants decrease linearly with the increase of pressure; the electrical properties of ZnO with O vacancy change abruptly at around 5 GPa with the increase of pressure; small energy shifts of the peaks in its optical spectrums are appeared with the increase of pressure; the electronic and optical properties of ZnO with O vacancy may be tuned by adjusting external pressure.

参考文献/References:

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备注/Memo

备注/Memo:
收稿日期:2015-03-25 修回日期:2015-06-25
基金项目:国家自然科学基金(21403109); 江苏省博士后基金(1302099C)
作者简介:胡永红(1978-),男,博士,副教授,主要研究方向:材料光电性质第一性原理计算,E-mail:hchyh2001@tom.com。
引文格式:胡永红,毛彩霞.含氧空位ZnO压强依赖的晶体结构和光电性质[J].南京理工大学学报,2015,39(6):763-768.
投稿网址:http://zrxuebao.njust.edu.cn
DOI:10.14177/j.cnki.32-1397n.2015.39.06.022
更新日期/Last Update: 2015-12-31