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1.
从实验和理论上阐述了氧空位对Co掺杂ZnO半导体磁性能的影响.采用磁控溅射法在不同的氧分压下制备了Zn095Co005O薄膜,研究了氧分压对薄膜磁性能的影响.实验结果表明,高真空条件下制备的Zn095Co005O薄膜具有室温铁磁性,提高氧分压后制备的薄膜铁磁性逐渐消失.第一性原理计算表明,在Co掺杂ZnO体系中引入氧空位有利于降低铁磁态的能量,铁磁态的稳定性与氧空位和Co之间的距离密切相关.
关键词:
Co掺杂ZnO
稀磁半导体
第一性原理计算
氧空位缺陷 相似文献
2.
ABSTRACTUsing the first-principles calculation, we explore the interfacial characteristics of ZnO monolayer on the Cu(111) surface with and without oxygen vacancy. It is found that electrons transfer from the Cu substrate towards the ZnO monolayer and the different position of O atoms relative to the Cu surface determine the interfacial interaction and then turn a flat graphitic ZnO monolayer into an asymmetrical dumpling structure. The oxygen vacancy is not only the result of substrate stabilisation effect but also strengthen the interfacial interaction to make charge transfer mechanism and dumpling effect dominant to the compression effect, thus resulting in an overall increase of Cu work function and the decreasing of potential step. 相似文献
3.
Effect of surface oxygen vacancy defects on the performance of ZnO quantum dots ultraviolet photodetector
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The slower response speed is the main problem in the application of ZnO quantum dots (QDs) photodetector, which has been commonly attributed to the presence of excess oxygen vacancy defects and oxygen adsorption/desorption processes. However, the detailed mechanism is still not very clear. Herein, the properties of ZnO QDs and their photodetectors with different amounts of oxygen vacancy (VO) defects controlled by hydrogen peroxide (H2O2) solution treatment have been investigated. After H2O2 solution treatment, VO concentration of ZnO QDs decreased. The H2O2 solution-treated device has a higher photocurrent and a lower dark current. Meanwhile, with the increase in VO concentration of ZnO QDs, the response speed of the device has been improved due to the increase of oxygen adsorption/desorption rate. More interestingly, the response speed of the device became less sensitive to temperature and oxygen concentration with the increase of VO defects. The findings in this work clarify that the surface VO defects of ZnO QDs could enhance the photoresponse speed, which is helpful for sensor designing. 相似文献
4.
A mixture of bi(acetylacetonato) zinc(II)hydrate and tris(acetylacetonato) manganese(III) complexes was thermally co-dissociated to synthesize Mn-doped ZnO powders. In order to examine the effect of oxygen vacancies on the ferromagnetic coupling of Mn ions, two preparation routes were used: in route (I) the preparation was done in an open environment, whereas in route (II) the preparation was done in a closed environment. The X-ray diffraction (XRD) and the X-ray fluorescence (XRF) measurements indicate that the Mn content in the three samples are 3.9% (I), 3.3% (II) and 4.2% (II). The XRD results showed that the Mn ions were incorporated in the ZnO crystal and that a Zn1−xMnxO solid solution has formed. The magnetic characterization indicated that only samples prepared via route (II) exhibited a room temperature ferromagnetic component of magnetization. Furthermore, magnetic analysis showed that the magnetic moment per dopant ion in the samples examined was in the range of 4.2-6.1 μB/Mn. The percentages of coupled Mn atoms to the total number of Mn atoms were found to be extremely small (less than 0.1%), which by itself cannot explain the observed RT hysteresis loops. Thus, in order to produce long-range ferromagnetic order in these samples, the FM coupling has to be mediated via defects. The observed FM in this study may be attributed to the presence of oxygen vacancies, which mediate the ferromagnetic exchange between the coupled Mn ions. This is consistent with the bound magnetic polarons (BMP) model where defects like oxygen vacancies cause the polarons to overlap and give rise to a long-range ferromagnetic order in dilute magnetic semiconductors (DMS). 相似文献
5.
Difference in magnetic properties between Co-doped ZnO powder and thin film 总被引:1,自引:0,他引:1
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This paper reports that the Zn掺钴;氧化锌粉末;氧化锌薄膜;磁性差异;晶体取向 ZnO, Co-doped, crystalline orientation, magnetism Project supported by the Shanghai Nanotechnology
Promotion Center (Grant No~0452nm071). 2006-09-152006-11-29 This paper reports that the Zn0.95Co0.05O polycrystalline powder and thin film were prepared by sol-gel technique under the similar preparation conditions. The former does not show typical ferromagnetic behaviour, while the latter exhibits obvious ferromagnetic properties at 5 K and room temperature. The UV-vis spectra and x-ray absorption spectra show that Co2+ ions are homogeneously incorporated into ZnO lattice without forming secondary phases.The distinct difference between film and powder sample is the c-axis (002) preferential orientation indicated by the x-ray diffraction pattern and field emission scanning electron microscopy measurement, which may be the reason why Zn0.95Co0.05O film shows ferromagnetic behaviour. 相似文献
6.
Xingyan XuChuanbao Cao Zhuo Chen 《Journal of magnetism and magnetic materials》2011,323(14):1886-1889
Co-doped ZnO (Zn0.95Co0.05O) rods are fabricated by co-precipitation method at different temperatures and atmospheres. X-ray diffraction, Energy dispersive X-ray spectroscopy and Raman results indicate that the samples were crystalline with wurtzite structure and no metallic Co or other secondary phases were found. Raman results indicate that the Co-doped ZnO powders annealed at different temperatures have different oxygen vacancy concentrations. The oxygen vacancies play an important role in the magnetic origin for diluted magnetic semiconductors. At low oxygen vacancy concentration, room temperature ferromagnetism is presented in Co-doped ZnO rods, and the ferromagnetism increases with the increment of oxygen vacancy concentration. But at very high oxygen vacancy concentration, large paramagnetic or antiferromagnetic effects are observed in Co-doped ZnO rods due to the ferromagnetic-antiferromagnetic competition. In addition, the sample annealed in Ar gas has better magnetic properties than that annealed in air, which indicates that O2 plays an important role. Therefore, the ferromagnetism is affected by the amounts of structural defects, which depend sensitively on atmosphere and annealing temperature. 相似文献
7.
本文采用基于密度泛函理论的第一性原理赝势法,分析了ZnO:Mn掺杂体系中本征空位缺陷V_(Zn)和V_O分别出现在相对Mn为近邻、次近邻、远次近邻位置时体系的晶体结构、能带分布、态密度和磁性.结果表明:ZnO:Mn体系中V_(Zn)比V_O更容易产生,且两种缺陷均更容易在Mn的近邻位置形成.其中V_(Zn)的出现没有明显改变ZnO:Mn体系的带隙,然而会使体系的导电性增加,且V_(Zn)与Mn的距离越远,导电性越强.同时,V_(Zn)减弱了体系的磁性,但与V_(Zn)的位置无关. V_O的出现会使体系带隙变宽,且电导率显著低于无缺陷ZnO:Mn体系,但是其导电性会随着V_O与Mn的距离变远而增强.同时,V_O的出现不会影响体系原来的磁性. 相似文献
8.
目前,氧空位对ZnO形成杂质能级的研究结果存在相反的结论,深杂质能级和浅杂质能级两种实验结果均有文献报道,并且,在实验中高温加热的条件下,氧空位体系ZnO中导带自由电子增加的来源认识不足.为了解决此问题,本文采用密度泛函理论框架下的第一性原理平面波超软赝势方法,建立了纯的与两种不同氧空位浓度ZnO超胞模型,分别对模型进行了几何结构优化、态密度分布、能带分布、布居值和差分电荷密度的计算.结果表明,氧空位浓度越大,系统能量越上升、稳定性越下降、形成能越高、氧空位越难、导带越向低能方向移动、电子跃迁宽度越减小、吸收光谱越红移.这对设计制备新型氧空位ZnO体系光学器件有一定的理论指导作用. 相似文献
9.
Qi-Ye Wen Huai-Wu Zhang Yuan-Qiang Song 《Journal of magnetism and magnetic materials》2009,321(19):3110-3113
Pure and Co-doped single-phase CeO2 crystals were synthesized by a solid-state reaction method. Samples of different oxygen vacancy concentration were studied, including (1) as-sintered crystals, (2) powders ground from the same crystal, and (3) a cold-pressed pellet from the ground powder that was unannealed and annealed at 800 °C. By analyzing the magnetic behaviors, surface/volume ratio and O vacancy concentration, the effects of oxygen vacancies on the room-temperature ferromagnetism (RT-FM) of Co-doped CeO2 were systematically investigated. The results confirm that the RT-FM observed in Co-doped CeO2 has a direct relationship with the oxygen vacancy concentration, and support the oxygen vacancy mediated FM mechanism. 相似文献
10.
Xingyan Xu 《Journal of magnetism and magnetic materials》2009,321(14):2216-2219
Single-phase Zn1−xCoxO (x=0.02, 0.04) powders were synthesized by a simple co-precipitation technique. X-ray diffraction analysis reveals that the Co-doped ZnO crystallizes in a wurtzite structure. The lattice constants of Co-doped ZnO powders decrease slightly when Co is doped into ZnO. Optical absorption spectra show a decrease in the bandgap with increasing Co content and also give an evidence of the presence of Co2+ ions in tetrahedral sites. Raman spectra indicate that Co doping increased the lattice defects and induced another Raman vibration mode around at 538 cm−1, which is an indicator for the incorporation of Co2+ ions into the ZnO host matrix. Magnetic measurement reveals that the Zn1−xCoxO (x=0.02, 0.04) powders clearly exhibit room-temperature ferromagnetic behavior, which makes them potentially useful as building components for spintronics. 相似文献
11.
Using first-principles density functional calculations, we have investigated the electronic structures of Ti-doped ZnO (Ti is in 4+ oxidation state) with and without oxygen vacancy. The ferromagnetic property is identified in the presence of oxygen vacancy despite Ti being nonmagnetic in its natural phase. The ferromagnetism originates from the charge transferring from donor derived-defect band to unoccupied Ti-3d states and the hybridization between Ti-3d and O-2p band near the Fermi level. On increasing the oxygen vacancy concentration, a transition from a long-ranged magnetic order to a short-ranged interaction is found and the oxygen vacancies prefer to distribute non-uniformly in Ti-doped ZnO. 相似文献
12.
Effects of oxygen vacancy location on the electronic structure and spin density of Co-doped rutile TiO2 dilute magnetic semiconductors
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According to density functional theory (DFT) using the plane wave base and pseudo-potential, we investigate the effects of the specific location of oxygen vacancy (Vo) in a (Ti,Co)06 distorted octahedron on the spin density and magnetic properties of Co-doped rutile Ti02 dilute magnetic semiconductors. Our calculations suggest that the Vo location has a significant influence on the magnetic moment of individual Co cations. In the case where two Co atoms are separated far away from each other, when the Vo is located at the equatorial site of a Co-contained octahedron, the ground state of the two Co cations is d6(t3g↑, t23g ↓) without any magnetic moment. However, if the Vo is located at the apical site, these two Co sites have different ground states and magnetic moments. The spin densities are also observed to be modified by the exchange coupling between the Co cations and the location of Vo. Some positive spin polarization is induced around the adjacent O ions. 相似文献
13.
采用水热法在石英衬底上以Zn(CH3COO)2.2H2O和Co(NO3)2.6H2O水溶液为源溶液,以C6H12N4(HMT)溶液作为催化剂,在较低温度下制备了Co掺杂的ZnO纳米棒。采用X射线衍射(XRD)和扫描电子显微镜(SEM)对所生长ZnO纳米棒的晶体结构和表面形貌进行了表征,考察了Co掺杂对ZnO纳米棒微观结构和对发光性能影响的机制。结果表明:Co掺杂的ZnO纳米棒呈六方纤锌矿结构,具有沿(002)面择优生长特性,Co掺杂使ZnO纳米棒的直径变细;同时室温光致发光(PL)谱检测显示Co掺杂ZnO纳米棒具有很强的近带边紫外发光峰,而与深能级相关的缺陷发光峰则很弱。本研究采用水热法在石英衬底上于较低温度下生长出了具有较高光学质量的Co掺杂ZnO纳米棒。 相似文献
14.
采用分子束外延技术分别在不同晶面的蓝宝石(sapphire Al2O3)基片上制备了沿c轴生长的Zn0.96Co0.04O稀磁半导体薄膜.发现在Al2O3(1120)晶面(a面)上薄膜是二维层状外延生长的高质量单晶薄膜,而在Al2O3(0001)晶面(c面)上薄膜却具有有趣的孪晶结构,部分区域相互之间有一个30°的面内转动来减少和基片之间的失配度.在孪晶薄膜中存在的这些相互旋转形成的区域界面上会引起载流子强烈的散射作用,导致载流子迁移率的下降和平均自由程的缩短.利用X射线吸收精细结构技术证明了无论单晶还是孪晶的Zn0.96Co0.04O薄膜中所有的Co都以+2价替代进入了ZnO的晶格,而没有形成任何杂相.而对其磁性研究发现,孪晶的薄膜样品比高质量的单晶薄膜样品具有大得多的饱和磁矩.这充分说明孪晶薄膜中的铁磁性来源与缺陷有关.我们还对铁磁性耦合机制进行了探讨.
关键词:
Co掺杂ZnO
稀磁半导体
X射线吸收精细结构
单晶和孪晶薄膜 相似文献
15.
Two kinds of Zn0.97Co0.03O powders were prepared by precursor thermal decomposition under different conditions. One grown at low temperature has a positive Curie-Weiss temperature Θ, while the other grown at high temperature has a negative Θ. Both of them contain oxygen vacancies. There are more shallow donors in the former than those in the latter. It is proposed that coexistence of oxygen vacancies and shallow donors is necessary to induce ferromagnetic coupling between Co ions. 相似文献
16.
本文使用基于密度泛函理论的第一性原理方法研究了Co掺杂TiO2稀磁半导体中氧空位对体系能量和磁性的影响. 通过对总能量的计算发现当引入氧空位后近邻杂质体系能量高于均匀掺杂体系, 同时氧空位易在Co近邻位置富集. 进而发现氧空位的存在及其占位可以影响Co离子间的磁交换, 近邻Co离子体系下氧空位的引入使Co离子间的铁磁耦合减弱; 非近邻Co离子体系下, 底面氧空位使Co离子间呈反铁磁耦合而顶点氧空位使Co离子间呈铁磁耦合. 总之, 氧空位的存在对Co掺杂TiO2材料的能量及磁性都有较大影响. 相似文献
17.
En-Zuo Liu Jin-Fang Liu Yan He J.Z. Jiang 《Journal of magnetism and magnetic materials》2009,321(20):3507-3510
Through first-principles total-energy calculations, the effect of H-impurity on the magnetic properties of Co-doped ZnO is studied. Instead of an antibonding location, a bond-centered location of Co-O is the most stable location for isolated H in Co-doped ZnO with a strong bond with oxygen which results in the Co neighbor displaced from the host site to form a Co dimer with the other Co. At the most stable position, due to the strong hybridization between the H-impurity states and the Co 3d-t2g minority spin states at the Fermi level in the gap, H-impurity can mediate a strong short-ranged and long-ranged ferromagnetic spin-spin interaction between neighboring Co atoms. Results based on first-principles total-energy calculations show that H-impurity is a very effective agent that can make Co-doped ZnO process high-temperature ferromagnetism. 相似文献
18.
Effects of oxygen vacancy location on the electronic structure and spin density of Co-doped rutile TiO<sub>2</sub> dilute magnetic semiconductors
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According to density functional theory (DFT) using the plane wave base and pseudo-potential, we investigate the effects of the specific location of oxygen vacancy (VO) in a (Ti,Co)O 6 distorted octahedron on the spin density and magnetic properties of Co-doped rutile TiO2 dilute magnetic semiconductors. Our calculations suggest that the V O location has a significant influence on the magnetic moment of individual Co cations. In the case where two Co atoms are separated far away from each other, when the V O is located at the equatorial site of a Co-contained octahedron, the ground state of the two Co cations is d6 (t3 2g ↑, t 3 2g ↓) without any magnetic moment. However, if the V O is located at the apical site, these two Co sites have different ground states and magnetic moments. The spin densities are also observed to be modified by the exchange coupling between the Co cations and the location of V O . Some positive spin polarization is induced around the adjacent O ions. 相似文献
19.
本文利用完全势缀加平面波局域密度泛函近似,计算了含氧空位的PbWO4(PWO)晶体的电子结构,模拟计算了复数折射率及光学参数的偏振特性。比较含氧空位的PWO晶体与完整的PWO晶体的吸收光谱及其偏振特性,得到与氧空位相关的光学偏振特性。结果表明:完整的PWO晶体在可见和近紫外区域内无吸收,而含氧空位的PWO晶体在可见和近紫外区域出现吸收,该吸收谱有2个峰值分别位于370nm和420nm吸收带,它们的峰值位置与实验测得的350nm和420nm吸收带十分接近,由此可见PWO晶体中350nm和420nm吸收带与氧空位的存在有关。 相似文献