Mn、Cr双掺ZnO的磁光性质的研究
发布时间：2019-07-04 08:56
【摘要】：在实验和理论上国内外的诸多研究者对Mn、Cr掺杂ZnO体系做了大量研究并取得了很好的进展,但是在Mn、Cr掺杂ZnO体系的磁性机理与光学性质的研究还存在着较大争议。为了探索存在争议的原因,本文中采用自旋密度泛函理论(DFT)下的广义梯度近似(GGA+U)平面波超软赝势法构建了含氧空位以及不含氧空位的Mn、Cr双掺以及(Mn,Cr)共掺超胞模型,分析了沿c轴和垂直c轴方向掺杂磁性粒子距离对ZnO的结构稳定性、磁交换能以及吸收光谱的影响。无氧空位时,沿c轴方向,Mn、Cr双掺和(Mn,Cr)共掺体系随着磁性粒子距离逐渐增大,掺杂后的超胞结构越稳定;沿垂直c轴方向,Mn、Cr双掺体系随着距离逐渐增大,掺杂后的超胞结构越稳定;(Mn,Cr)共掺体系随着距离逐渐增大,掺杂后的超胞结构稳越定性越低。含氧空位时,沿c轴方向的情况与无氧空位时相同;沿垂直c轴方向,Mn双掺体系随着距离逐渐增大,掺杂后的超胞结构稳越定性越低;Cr双掺和(Mn,Cr)共掺体系随着距离逐渐增大,超胞结构越稳定。沿垂直c轴方向,无氧空位时Mn、Cr双掺体系的居里温度能够达到室温以上,但(Mn,Cr)共掺体系的居里温度未达到室温以上;含氧空位时只有(Mn,Cr)共掺体系的居里温度能够达到室温以上。在250-350nm波长范围内,无氧空位时,沿c轴方向,Mn、Cr双掺和(Mn,Cr)共掺体系吸收光谱都发生了蓝移现象,随着磁性粒子距离逐渐增大,双掺体系的吸收光谱蓝移减弱;沿垂直c轴方向,Mn双掺体系吸收光谱发生了蓝移现象,随着掺杂距离增大,双掺体系的吸收光谱蓝移减弱;Cr双掺和(Mn,Cr)共掺体系吸收光谱也发生明显的蓝移现象,但是随着掺杂距离增大,吸收光谱蓝移增强。含氧空位时,沿c轴方向,Mn双掺、(Mn,Cr)共掺体系吸收光谱发生红移现象,随着掺杂距离增大,红移逐渐减弱;Cr双掺体系吸收光谱发生红移现象,随着掺杂距离增大,吸收光谱红移逐渐增强;沿垂直c轴方向,Mn、Cr双掺和(Mn,Cr)共掺体系吸收光谱发生了红移现象,随着掺杂距离增大,红移增强。通过Mn、Cr双掺ZnO的模拟计算,得到有氧空位或无氧空位时沿c轴与沿垂直c轴对吸收光谱和磁性影响的可靠数据,解决了实验与理论中所存在的分歧,这对设计和制备新型ZnO掺杂体系的光学和磁性功能材料有一定的理论指导意义。
[Abstract]:In experiment and theory, many researchers at home and abroad have done a lot of research on Mn,Cr doped ZnO system and made good progress, but there is still a lot of controversy in the study of magnetic mechanism and optical properties of Mn,Cr doped ZnO system. In order to explore the cause of controversy, the plane wave ultra-soft pseudopotential method of generalized gradient approximate (GGA U) under spin density functional theory (DFT) is used to construct the Mn,Cr double-doping and (Mn,Cr) co-doping supercell models of oxygen-containing vacancy and oxygen-free vacancy. The effects of magnetic particle distance along c-axis and vertical c-axis on the structural stability, magnetic exchange energy and absorption spectrum of ZnO are analyzed. In the absence of oxygen vacancy, along the c axis, the supercell structure of Mn,Cr double doping (Mn,Cr) co-doping system increases with the increase of magnetic particle distance, the more stable the supercell structure is along the vertical c-axis direction, the more stable the supercell structure is with the increase of distance, and (Mn,Cr) the more stable the supercell structure is with the increase of distance. Along the vertical c-axis direction, the supercell structure of Mn double doping system increases with the increase of distance, and the stability of supercell structure decreases with the increase of distance, and the supercell structure of Cr double doping (Mn,Cr) co-doping system increases with the increase of distance. Along the vertical c axis, the Curie temperature of Mn,Cr double doping system can reach above room temperature when there is no oxygen vacancy, but the Curie temperature of (Mn,Cr) co-doping system is not above room temperature, and the Curie temperature of (Mn,Cr) co-doping system can reach above room temperature when oxygen vacancy is present. In the wavelength range of 250-350nm, the blue shift of the absorption spectrum of Mn,Cr double doping (Mn,Cr) co-doping system occurs along the c axis, and the blue shift of the absorption spectrum of the double doping system decreases with the increase of the magnetic particle distance, and the blue shift of the absorption spectrum of the double doping system decreases along the vertical c axis direction, and the blue shift of the absorption spectrum of the double doping system decreases with the increase of the doping distance, and the blue shift of the absorption spectrum of the double doping system decreases with the increase of the magnetic particle distance, and the blue shift of the absorption spectrum of the double doping system decreases with the increase of the magnetic particle distance. The absorption spectrum of Cr double doping (Mn,Cr) co-doping system also has obvious blue shift, but with the increase of doping distance, the blue shift of absorption spectrum increases. When there is oxygen vacancy, the absorption spectrum of Mn double doping and (Mn,Cr) co-doping system has red shift along the c axis, and the red shift decreases with the increase of doping distance, and the absorption spectrum of Cr double doping system has red shift phenomenon, and the red shift of absorption spectrum increases with the increase of doping distance. Along the vertical c axis, the absorption spectrum of Mn,Cr double doping (Mn,Cr) co-doping system has a red shift phenomenon, and the red shift increases with the increase of doping distance. Through the simulation calculation of Mn,Cr double doping ZnO, the reliable data of the influence of aerobic vacancy or oxygen free vacancy on absorption spectrum and magnetism along c axis and vertical c axis are obtained, which solves the differences between experiment and theory, which has certain theoretical guiding significance for the design and preparation of optical and magnetic functional materials of new ZnO doping system.
【学位授予单位】：内蒙古工业大学
【学位级别】：硕士
【学位授予年份】：2017
【分类号】：TN304
本文编号：2509798
[Abstract]:In experiment and theory, many researchers at home and abroad have done a lot of research on Mn,Cr doped ZnO system and made good progress, but there is still a lot of controversy in the study of magnetic mechanism and optical properties of Mn,Cr doped ZnO system. In order to explore the cause of controversy, the plane wave ultra-soft pseudopotential method of generalized gradient approximate (GGA U) under spin density functional theory (DFT) is used to construct the Mn,Cr double-doping and (Mn,Cr) co-doping supercell models of oxygen-containing vacancy and oxygen-free vacancy. The effects of magnetic particle distance along c-axis and vertical c-axis on the structural stability, magnetic exchange energy and absorption spectrum of ZnO are analyzed. In the absence of oxygen vacancy, along the c axis, the supercell structure of Mn,Cr double doping (Mn,Cr) co-doping system increases with the increase of magnetic particle distance, the more stable the supercell structure is along the vertical c-axis direction, the more stable the supercell structure is with the increase of distance, and (Mn,Cr) the more stable the supercell structure is with the increase of distance. Along the vertical c-axis direction, the supercell structure of Mn double doping system increases with the increase of distance, and the stability of supercell structure decreases with the increase of distance, and the supercell structure of Cr double doping (Mn,Cr) co-doping system increases with the increase of distance. Along the vertical c axis, the Curie temperature of Mn,Cr double doping system can reach above room temperature when there is no oxygen vacancy, but the Curie temperature of (Mn,Cr) co-doping system is not above room temperature, and the Curie temperature of (Mn,Cr) co-doping system can reach above room temperature when oxygen vacancy is present. In the wavelength range of 250-350nm, the blue shift of the absorption spectrum of Mn,Cr double doping (Mn,Cr) co-doping system occurs along the c axis, and the blue shift of the absorption spectrum of the double doping system decreases with the increase of the magnetic particle distance, and the blue shift of the absorption spectrum of the double doping system decreases along the vertical c axis direction, and the blue shift of the absorption spectrum of the double doping system decreases with the increase of the doping distance, and the blue shift of the absorption spectrum of the double doping system decreases with the increase of the magnetic particle distance, and the blue shift of the absorption spectrum of the double doping system decreases with the increase of the magnetic particle distance. The absorption spectrum of Cr double doping (Mn,Cr) co-doping system also has obvious blue shift, but with the increase of doping distance, the blue shift of absorption spectrum increases. When there is oxygen vacancy, the absorption spectrum of Mn double doping and (Mn,Cr) co-doping system has red shift along the c axis, and the red shift decreases with the increase of doping distance, and the absorption spectrum of Cr double doping system has red shift phenomenon, and the red shift of absorption spectrum increases with the increase of doping distance. Along the vertical c axis, the absorption spectrum of Mn,Cr double doping (Mn,Cr) co-doping system has a red shift phenomenon, and the red shift increases with the increase of doping distance. Through the simulation calculation of Mn,Cr double doping ZnO, the reliable data of the influence of aerobic vacancy or oxygen free vacancy on absorption spectrum and magnetism along c axis and vertical c axis are obtained, which solves the differences between experiment and theory, which has certain theoretical guiding significance for the design and preparation of optical and magnetic functional materials of new ZnO doping system.
【学位授予单位】：内蒙古工业大学
【学位级别】：硕士
【学位授予年份】：2017
【分类号】：TN304
【参考文献】
相关期刊论文 前10条
1 高艺涵;侯清玉;赵春旺;;Cr掺杂对ZnO最小光学带隙和吸收光谱的影响[J];功能材料;2016年09期
2 徐大庆;李培咸;娄永乐;岳改丽;张超;张岩;刘宁庄;杨波;;空位缺陷及Mg替位对纤锌矿(Ga,Mn)N电子结构和磁光性能的影响[J];物理学报;2016年19期
3 宗仙丽;朱荣;;Effects of surface adsorbed oxygen, applied voltage, and temperature on UV photoresponse of ZnO nanorods[J];Chinese Physics B;2015年10期
4 侯清玉;许镇潮;乌云;赵二俊;;Cu掺杂ZnO稀磁半导体磁电性能影响的模拟计算[J];物理学报;2015年16期
5 马世甲;芦鹏飞;俞重远;赵龙;李琼瑶;武成洁;丁路;;Ferromagnetism in ZnO with(Mn,Li) codoping[J];Chinese Physics B;2013年03期
6 Amjid Iqbal;Arshad Mahmood;Taj Muhammad Khan;Ejaz Ahmed;;Structural and optical properties of Cr doped ZnO crystalline thin films deposited by reactive electron beam evaporation technique[J];Progress in Natural Science:Materials International;2013年01期
7 侯清玉;董红英;迎春;马文;;Mn高掺杂浓度对ZnO禁带宽度和吸收光谱影响的第一性原理研究[J];物理学报;2013年03期
8 E.Salmani;A.Benyoussef;H.Ez-Zahraouy;E.H.Saidi;O.Mounkachi;;First-principles study and electronic structures of Mn-doped ultrathin ZnO nanofilms[J];Chinese Physics B;2012年10期
9 王锋;王月燕;黄伟伟;张小婷;李珊瑜;;固相反应法制备的CO_xZn_(1-x)O磁性能的研究[J];物理学报;2012年15期
10 张欢欢;李智;苗春雨;马春雨;张庆瑜;;射频磁控溅射制备Mn掺杂ZnO薄膜的结构与光学性能[J];功能材料;2011年S3期
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