Role of point defects on conductivity, magnetism and optical properties in In2O3

In order to assess the effects of point defects including transition metal doping on its electronic structure, the self-consistent band structure of the transparent oxide In₂O₃ (in the Ia₃ structure) has been calculated with oxygen vacancies, oxygen and indium interstitial atoms and several transition metal dopants using density functional theory based first principles calculations. An oxygen vacancy alone does not act as a strong native donor but when combined with interstitial indium and (substitutional) transition metal doping, shallow donor levels close to the conduction band are formed. Spin polarized calculations show measurable magnetism in some of the transition metal doped systems while the dielectric functions indicate whether such systems remain transparent among other things.     

Investigation of annealing‐induced oxygen vacancies in the Co‐doped ZnO system by Co K‐edge XANES spectroscopy

To clarify the mechanism of the observed room‐temperature ferromagnetism (RTF), many studies have been focused on dilute magnetic semiconductor systems. Several investigations have demonstrated that oxygen vacancies play a significant role in mediating the RTF behavior so that much effort has been devoted to confirm their presence. In this investigation, X‐ray absorption spectroscopy was combined with ab initio calculations of the electronic structure of Co and Zn in the Zn_0.9Co_0.1O system before and after annealing, which has been recognized as an effective method of originating oxygen vacancies. A feature at about 20 eV after the rising edge of the Co K‐edge XANES that disappears after annealing has been associated with the presence of an oxygen vacancy located in the second shell surrounding the Co atom. Moreover, Zn K‐edge XANES spectra point out that this oxygen vacancy affects the electronic structure near the Fermi level, in agreement with density functional theory calculations.     

Effects of oxygen vacancy on adhesion of incoherent metal/oxide interface by first-principles calculations

We investigate effects of oxygen vacancies on adhesion behavior of incoherent Ni/MgO(0 0 1) interface with large misfit, based on the density functional theory. We demonstrate that oxygen vacancies at any local atomic configuration of the incoherent geometry enhance the image-chargelike interaction between the ions in MgO and the ion-induced images in Ni, and stabilize adhesion of the Ni/MgO(0 0 1) interface. The adhesion energy of the defective interface is remarkably larger than that of the perfect interface. We also show that force constants of the adhesive interactions near the oxygen vacancies are comparable to the Ni-Mg bond at the perfect interface. The vacancy-induced enhancement of the image electron accumulation hardly contributes to the interfacial stiffness, while it is reduced by losing the covalent Ni-O interaction due to an ontop oxygen vacancy.     

Crystallization-dependent magnetic properties of Mn1.56Co0.96Ni0.48O4 thin films

The effects of magnetic property dependence of the Mn_1.56Co_0.96Ni_0.48O₄ (MCN) films on crystallization are investigated in the growth temperature of 450-750 °C. With the growth temperature increase, both the crystalline quality and the grain size improve. The MCN films exhibit paramagnetic to ferromagnetic transition and the paramagnetic parts fit to the modified Curie-Weiss law. The ferromagnetic couplings of the magnetic ions in the MCN films enhance at elevated growth temperature. The saturation magnetization at 5 K increases with increasing growth temperature, but coercive field decreases monotonously. The magnetic properties of the MCN films strongly depend on their microstructures.     

On the origin of intrinsic donors in ZnO

As-grown undoped zinc oxide (ZnO) films have been annealed in zinc-rich, oxygen-rich and vacuum ambient, and the electron concentration varied greatly after the annealing process. It decreased nearly two orders of magnitude after the sample was annealed in oxygen, while increased nearly three times after annealed in metallic zinc ambient, and increased slightly after annealed in vacuum. It was found that the variation trend of the electron concentration is always the same with the expected variation of oxygen vacancy (V_O) under the three investigated conditions, it is thus speculated that V_O may be the dominant donor source in ZnO. By supplying more oxygen during the growth process to suppress V_O, ZnO films with lower electron concentration were obtained, which verifies the above speculation.     

Electrical and optical properties of Ga doped zinc oxide thin films deposited at room temperature by continuous composition spread

Ga doped ZnO (GZO) thin films were deposited on glass substrates at room temperature by continuous composition spread (CCS) method. CCS is thin films growth method of various Ga_xZn_1−xO(GZO) thin film compositions on a substrate, and evaluating critical properties as a function position, which is directly related to material composition. Various compositions of Ga doped ZnO deposited at room temperature were explored to find excellent electrical and optical properties. Optimized GZO thin films with a low resistivity of 1.46 × 10⁻³ Ω cm and an average transmittance above 90% in the 550 nm wavelength region were able to be formed at an Ar pressure of 2.66 Pa and a room temperature. Also, optimized composition of the GZO thin film which had the lowest resistivity and high transmittance was found at 0.8 wt.% Ga₂O₃ doped in ZnO.     

邻苯二甲酸二甲酯晶体中裂纹愈合效应的力学谱研究

推广应用应力诱导裂纹和裂纹愈合的新方法（RMS-CH方法,Wu等,Appl. Phys. Lett. 92 011918-1（2008））于晶体材料的应力诱导裂纹和裂纹愈合过程的实时检测.对邻苯二甲酸二甲酯晶体的测量结果表明,在定升温速率条件下：1）裂纹愈合的速率随温度变化表现为较为尖锐的单峰,对应的峰温可以作为裂纹愈合的特征温度T^c_ch,且T^c_ch=206 K;2）裂纹愈合速率峰是不对称的 关键词： 裂纹愈合 晶体缺陷 力学谱     

掺Ga对ZnO电子态密度和光学性质的影响

采用密度泛函理论下的第一性原理平面波赝势方法,研究了掺Ga对纤锌矿ZnO电子态密度和光学性质的影响.从晶体配位场理论分析了掺Ga前后ZnO的成键情况及态密度的变化.计算得到掺Ga后电子浓度为2.42×10²¹ cm^-3,ZnO的载流子浓度提高了10⁴倍.比较分析掺Ga前后ZnO的介电函数、复折射率、吸收光谱和反射光谱可得,ZnO光吸收边向高能端移动,光学带隙增大.在可见光区,ZnO光吸收系数与反射率减小,光透过率显著提高,使ZnO:Ga成为 关键词： 密度泛函理论 态密度 光学性质 ZnO:Ga     

表面化学处理和退火对p-GaN/ZnO:Ga接触特性的影响

ZnO∶Ga(GZO)透明电极沉积在p-GaN表面,用作透明电流扩展层。直接沉积在p-GaN上的p-GaN/GZO存在较大的势垒,容易形成肖特基接触,而良好的欧姆接触对功率LED器件至关重要。为了降低接触势垒,采用盐酸和氢氧化钠溶液对GaN表面进行去氧化层处理,并对p-GaN/GZO进行退火处理,研究表面处理和退火对p-GaN/GZO接触特性的影响。研究表明:碱性溶液处理有利于降低接触势垒;退火处理后,接触势垒略有增加。     

KDP晶体微纳米加工表层缺陷对其激光损伤阈值的影响

使用有限元方法分析了在激光辐照条件下,KDP晶体已加工表面存在的残余内应力、微裂纹及微孔等多种微纳米加工表层缺陷对晶体激光损伤阈值的影响。通过分析发现:KDP晶体微纳米加工表层缺陷的存在,会影响晶体表面的温度场及热应力场的分布,使入射激光的能量积聚在缺陷附近的很小范围内,造成晶体缺陷处产生局部熔融现象,从而使KDP晶体产生损伤,降低KDP晶体的激光损伤阈值。针对微纳米表层的微裂纹进行了损伤阈值测试实验,结果表明微裂纹的存在会降低KDP晶体的激光损伤阈值(约降低3J/cm2),实验结果与仿真结果符合得很好。