Ag-N共掺p型ZnO的第一性原理研究

采用基于密度泛函理论的第一性原理赝势法对Ag-N共掺杂ZnO体 系以及间隙N和间隙H掺杂p型ZnO: (Ag, N)体系的缺陷形成能和离化能进行了研究. 结果表明, 在Ag_Zn和N_O所形成的众多受主复合体中, Ag_Zn-N_O受主对不仅具有较低的缺陷形成能同时其离化能也相对较小, 因此, Ag_Zn-N_O受主对的形成是Ag-N共掺ZnO体系实现p型导电的主要原因. 研究发现, 当ZnO: (Ag, N)体系有额外间隙N原子存在时, Ag_Zn-N_O受主对容易与N_i形成Ag_Zn-(N₂)_{m O}施主型缺陷, 该施主缺陷的形成降低了Ag-N共掺ZnO的掺杂效率因而不利于p型导电. 当间隙H引入到ZnO: (Ag, N)体系时, H_i易与Ag_Zn-N_O受主对形成 受主-施主-受主复合结构(Ag_Zn-H_i-N_O), 此复合体的形成不仅提高了Ag_Zn-N_O受主对在ZnO中的固溶度, 同时还能使其受主能级变得更浅而有利于p型导电. 因此, H辅助Ag-N共掺ZnO可能是一种有效的p型掺杂手段. 关键词： p型ZnO 缺陷形成能 受主离化能 第一性原理     

Effect of Post-Annealing on Microstructural and Electrical Properties of N^＋Ion-Implanted into ZnO：In Films

We fabricate p-type conductive ZnO thin films on quartz glass substrates by codoping of In-N using radio frequency magnetron sputtering technique together with the direct implantation of acceptor dopants （nitrogen）. The effects of thermal annealing on the structure and electrical properties of the ZnO films are investigated by an x-ray diffractometer （XRD） and a Hall measurement system. It is found that the best p-type ZnO film subjected to annealed exhibits excellent electrical properties with a hole concentration of 1.22 × 10^18 cm^-3, a Hall mobility of 2.19 cm^2 V^-1 s^- 1, and a low resistivity of about 2.33 Ωcm, indicating that the presence of In may facilitates the incorporation of N into ZnO thin films.     

Thermal effect mechanism of magnetoresistance p-type diamond films

Based on the analysis and the discussion of the influence of thermal ionization energy and various scatterings on magnetoresistance（MR） of p-type diamond films, a revised model of valence band split-off over temperature is put forward, and a corresponding calculation formula is given for the MR of p-type diamond films （Corbino discs）. It is shown that the theoretical calculation that the MR of diamond films changes with temperature is consistent with the experiment. The influence of Fermi energy level on MR of diamond films is discussed. Additionally, the thermal effect mechanism of MR in p-type diamond films is also explored.     

p型ZnO薄膜的制备及特性

采用射频磁控溅射在Si片上制备ZnO薄膜，通过离子注入对样品进行N掺杂，在不同温度下进行退火并实现了p型转变.用扫描电子显微镜、X射线衍射和Hall测量对薄膜进行了表征，结果表明薄膜具有良好的表面形貌和高度c轴择优取向，退火后p型ZnO薄膜的最高载流子浓度和最低电阻率分别为1.68×10¹⁶cm^-3和41.5Ω·cm.讨论并分析了退火温度和时间对ZnO薄膜p型转变的影响.     

Effect of Post-Annealing on Structural and Electrical Properties of ZnO:In Films

Indium-doped ZnO(ZnO:In) films are deposited on quartz substrates by rf magnetron sputtering. The effects of post-annealing on structural, electrical, optical and Raman properties are investigated by x-ray diffraction,Raman scattering, Hall measurement and first-principles calculation. The results indicate that all of the ZnO:In films have excellent crystallinity with a preferred ZnO(002) orientation. It is found that the incorporation of In can dramatically increase the intensity of the 274 cm~(-1) Raman mode. However, both post-annealing treatment and increasing O_2 partial pressure in the process of preparing thin films can reduce the intensity of the 274 cm~(-1) mode or even eliminate it, and relax compressive stress of the ZnO:In film judged by analyzing the shifts of the(002) Bragg peaks and E_2(high) mode. Finally, the origin of the 274 cm~(-1) mode is inferred to be the vibration of Zn interstitial(Zni) defects, which play a crucial role in the high electron concentration and low resistivity of ZnO:In films annealed in an appropriate temperature range(450–600℃).     

N离子注入富氧ZnO薄膜的p型导电及拉曼特性研究

采用射频磁控溅射法在富氧环境下制备ZnO薄膜, 继而结合N离子注入及热退火实现薄膜的N掺杂及p 型转变, 借助霍尔测试和拉曼光谱研究了N离子注入富氧ZnO薄膜的p型导电及拉曼特性. 结果表明, 在 600 ℃温度下退火120 min可获得性能较优的p-ZnO: N薄膜, 其空穴浓度约为2.527×10¹⁷ cm^-3. N离子注入ZnO引入了三个附加拉曼振动模, 分别位于274.2, 506.7和640.4 cm^-1. 结合电学及拉曼光谱的分析发现, 退火过程中施主缺陷与N受主之间的相互作用对p-ZnO的形成产生重要影响.     

Thermal effect mechanism of magnetoresistance in p-type diamond films

Based on the analysis and the discussion of the influence of thermal ionization energy and various scatterings on magnetoresistance(MR) of p-type diamond films,a revised model of valence band split-off over temperature is put forward,and a corresponding calculation formula is given for the MR of p-type diamond films (Corbino discs).It is shown that the theoretical calculation that the MR of diamond films changes with temperature is consistent with the experiment.The influence of Fermi energy level on MR of diamond films is discussed.Additionally,the thermal effect mechanism of MR in p-type diamond films is also explored.     

First-principles study on nonlocal ferromagnetism in （Cu, N）-codoped ZnO

First-principles calculations based on spin density functional theory are performed to study the spin-resolved electronic properties of ZnO codoped with Cu and N. (Cu, N)-codoped ZnO exhibits magnetism, and the total magnetic moment mainly originates from the p-d hybridization of Cu-N and Cu-O as well as p-p coupling interaction between N and O at the Fermi level. The Zn34Cu2O35N1 favors energetically a ferromagnetic ground state due to the existence of stable Cu-N-Cu complex. These results imply that the (Cu, N)-codoped ZnO is a promising dilute magnetic semiconductor free of magnetic precipitates, which could broaden the horizon of currently known magnetic systems.     

退火温度对N+注入ZnO:Mn薄膜结构及室温铁磁性的影响

采用射频磁控溅射法在石英玻璃衬底上制备了ZnO:Mn薄膜, 结合N⁺ 注入获得Mn-N共掺ZnO薄膜, 进而研究了退火温度对其结构及室温铁磁性的影响. 结果表明, 退火后ZnO:(Mn, N) 薄膜中Mn²⁺和N^3-均处于ZnO晶格位, 没有杂质相生成. 退火温度的升高 有助于修复N⁺注入引起的晶格损伤, 同时也会让N逸出薄膜, 导致受主(N_O)浓度降低. 室温铁磁性存在于ZnO:(Mn, N)薄膜中, 其强弱受N_O浓度的影响, 铁磁性起源可采用束缚磁极化子模型进行解释.