Co、Cu掺杂ZnO纳米线磁性的第一性原理研究
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摘要
ZnO是II-VI族化合物半导体,其最常见的结构为纤锌矿结构,它是一种宽禁带直接带隙半导体,室温下的禁带宽度为3.37eV,激子束缚能高达60meV,对可见光透明。与目前的其他宽禁带半导体相比,ZnO不仅具有良好的热稳定性和化学稳定性,而且具有良好的机电耦合特性,以及较低的光致发光和受激辐射阈值,已广泛地应用于蓝光和紫外等短波长电光器件等领域；而且,通过用3d过渡金属进行掺杂得到的ZnO基稀磁半导体,是目前有可能集光、电、磁等特性为一体的新型半导体材料,在自旋电子器件中具有巨大应用潜力。
目前,国内外己对3d过渡金属掺杂ZnO基稀磁半导体做了大量的研究工作,主要集中在两方面：第一,对ZnO基稀磁半导体的磁性起源及磁性耦合机理的研究；第二在纳米尺寸下,对ZnO基稀磁半导体的新结构及其独特的物理性质的探索。
本文采用基于密度泛函理论的第一性原理计算方法,首先,研究了本征理想结构的ZnO纳米线的几何结构稳定性及磁学属性,然后研究了ZnO固体材料在理论上最易形成的两种点缺陷即O空位和Zn空位对其稳定性及磁学属性的影响；其次,分别选用3d过渡金属元素Co和Cu对ZnO纳米线进行单掺杂,掺杂浓度为2.083%,分析得出了Co和Cu原子各自在ZnO纳米线中最易形成和最稳定的掺杂位及其该掺杂位ZnO纳米线的磁学属性；然后,用Co和Cu对ZnO纳米线进行共掺杂计算,Co和Cu的浓度都为2.083%,分析得出了Co和Cu原子共掺时最易形成的和最稳定的两种共掺位,最后研究了这两种共掺位ZnO纳米线的磁学属性,探讨了Co、Cu共掺杂ZnO纳米线的磁性来源及磁性机理。
Zinc Oxide (ZnO), aⅡ-Ⅵgroup compound semiconductor, is a wide-direct-gap oxide with a band gap of about 3.37eV and a excition binding energy of about 60mV at room temperature. It is transparent in the visible light region. Compared with other wide-gap semiconductors, ZnO is more stable; In addition, it has good electromechanical coupling characteristics and low threshold value of photoluminescence and stimulated radiation. Now, ZnO has been widely used in the field of photoelectric devices, for example the blue-ray and ultraviolet luminescent devices. In particular, properly doped with 3d transition metal elements, ZnO is likely to be a new semiconductor which has good properties of light, electricity and magnetism. These unique properties will make it have great application value in spintronic devices.
Up to now, large numbers of research work in 3d transition metal elements doped ZnO has been carried out, however, these researches were mainly concentrated on two aspects:one is about magnetic origins and magnetic coupling mechanism of ZnO-based Diluted Magnetic Semiconductor (DMSs); the other is about new structures of ZnO-based DMSs and its unique physical properties in nanometer scale.
In this thesis, the first-principles calculation based on the density functional theory has been performed to investigate the 3d transition metal elements doped ZnO nanowire. First, the structural stability and magnetism of intrinsic ZnO have been studied. Then the ZnO nanowires with a O vacancy or a Zn vacancy were analyzied respectively. Next, Co-doped ZnO and Cu-doped ZnO have been calculated, respectively, at the doping concentration of 2.083%, The most stable doping configuration for them were firstly determined, and then the magnetic properties were calculated. Last, Co and Cu co-doped ZnO nanowires had been calculated with the most stable doping configurations, and then their magnetic properties were analyzed.
目前,国内外己对3d过渡金属掺杂ZnO基稀磁半导体做了大量的研究工作,主要集中在两方面：第一,对ZnO基稀磁半导体的磁性起源及磁性耦合机理的研究；第二在纳米尺寸下,对ZnO基稀磁半导体的新结构及其独特的物理性质的探索。
本文采用基于密度泛函理论的第一性原理计算方法,首先,研究了本征理想结构的ZnO纳米线的几何结构稳定性及磁学属性,然后研究了ZnO固体材料在理论上最易形成的两种点缺陷即O空位和Zn空位对其稳定性及磁学属性的影响；其次,分别选用3d过渡金属元素Co和Cu对ZnO纳米线进行单掺杂,掺杂浓度为2.083%,分析得出了Co和Cu原子各自在ZnO纳米线中最易形成和最稳定的掺杂位及其该掺杂位ZnO纳米线的磁学属性；然后,用Co和Cu对ZnO纳米线进行共掺杂计算,Co和Cu的浓度都为2.083%,分析得出了Co和Cu原子共掺时最易形成的和最稳定的两种共掺位,最后研究了这两种共掺位ZnO纳米线的磁学属性,探讨了Co、Cu共掺杂ZnO纳米线的磁性来源及磁性机理。
Zinc Oxide (ZnO), aⅡ-Ⅵgroup compound semiconductor, is a wide-direct-gap oxide with a band gap of about 3.37eV and a excition binding energy of about 60mV at room temperature. It is transparent in the visible light region. Compared with other wide-gap semiconductors, ZnO is more stable; In addition, it has good electromechanical coupling characteristics and low threshold value of photoluminescence and stimulated radiation. Now, ZnO has been widely used in the field of photoelectric devices, for example the blue-ray and ultraviolet luminescent devices. In particular, properly doped with 3d transition metal elements, ZnO is likely to be a new semiconductor which has good properties of light, electricity and magnetism. These unique properties will make it have great application value in spintronic devices.
Up to now, large numbers of research work in 3d transition metal elements doped ZnO has been carried out, however, these researches were mainly concentrated on two aspects:one is about magnetic origins and magnetic coupling mechanism of ZnO-based Diluted Magnetic Semiconductor (DMSs); the other is about new structures of ZnO-based DMSs and its unique physical properties in nanometer scale.
In this thesis, the first-principles calculation based on the density functional theory has been performed to investigate the 3d transition metal elements doped ZnO nanowire. First, the structural stability and magnetism of intrinsic ZnO have been studied. Then the ZnO nanowires with a O vacancy or a Zn vacancy were analyzied respectively. Next, Co-doped ZnO and Cu-doped ZnO have been calculated, respectively, at the doping concentration of 2.083%, The most stable doping configuration for them were firstly determined, and then the magnetic properties were calculated. Last, Co and Cu co-doped ZnO nanowires had been calculated with the most stable doping configurations, and then their magnetic properties were analyzed.
引文
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