C掺杂金红石相TiO2的电子结构和光学性质的第一性原理研究

运用第一性原理的局域密度近似+U(0 ≤U≤9 eV)方法研究了本征金红石相TiO₂在不同U值(对Ti-3d电子)下的禁带宽度、晶体结构以及不同比例C元素掺杂的金红石相TiO₂的电子结构和光学性质, 研究表明, TiO₂的禁带宽度和晶格常数随着U值的增加而增大. 综合考虑取U=3 eV并对其计算结果进行修正. 对于掺杂体系, 发现C 元素的掺杂在金红石相TiO₂中引入杂质能级, 杂质能级主要由O-2p轨道和C-2p轨道耦合形成, 杂质能级的引入可以增加TiO₂对可见光的响应, 从而使TiO₂的吸收范围增大. C原子掺杂最佳比例为8.3%, 此时光学吸收边的红移程度最明显, 可增大光吸收效率, 从而提高了TiO₂光催化效率.     

用GGA+U法研究稀土掺杂对ZnO电子结构磁性和光学性质的影响

基于自旋密度泛函理论框架下的广义梯度近似平面波模守恒赝势方法,确定了准确计算Zn_(16)O_(16)超晶胞各原子对应的U值;通过计算形成能和化学键的布局分析了掺杂结构的稳定性;通过原子电荷布局和自旋电子态密度的计算分析了掺杂结构的能带结构和磁性状态;讨论了各稀土原子掺杂对ZnO吸收光谱的影响.结果表明:稀土元素的引入使晶格膨胀,Zn-O键最长键增大而最小键减小,导致氧四面体畸变;Y/La/Ce掺杂的ZnO具有亚铁磁性,Th掺杂ZnO则呈弱铁磁性,Ac掺杂ZnO为顺磁体;稀土元素使ZnO的价带和导带下移,费米能级进入导带,增强了体系的电导率;Y/La/Ac掺杂对ZnO带隙宽度的影响较小,吸收光谱略微蓝移,而Ce/Th掺杂则有效提升了ZnO对可见光的吸收.     

硅酸铅玻璃光敏性研究

采用四倍频的Nd∶YAG脉冲激光 (波长 2 6 6nm ,脉宽 10ns)对氧化铅摩尔分数在 0 3至 0 5的硅酸铅玻璃体样品进行照射 ,并对照射前后样品的折射率及紫外可见吸收光谱进行了测量。研究发现不同能量密度的2 6 6nm激光照射硅酸铅玻璃体样品 ,会使样品的紫外可见吸收光谱产生不同的变化 :当 2 6 6nm激光能量密度较高时 (15 0mJ/cm2 ) ,样品在可见区域的吸收系数明显增大 ,样品表面会产生褐色斑点 ;而当 2 6 6nm激光能量密度较低时 (5 0mJ/cm2 ) ,尽管累计剂量较大 ,样品表面无斑点产生 ,吸收系数稍有增加 ,而折射率下降明显 ,最大Δn =- 0 .2 5± 0 .0 4。对氧化铅摩尔分数为 0 4 3的硅酸铅玻璃用不同能量密度的 2 6 6nm激光进行照射 ,发现当激光能量密度大于某一阈值时 ,样品在可见区域的吸收系数突然增大 ,这可能是由于硅酸铅玻璃吸收 2 6 6nm激光能量导致局部温度升高而引起玻璃结构改变所致。     

对蓝宝石衬底上射频溅射的PbTiO3薄膜的光学特性研究

使用射频溅射和组合靶在蓝宝石 (α Al2 O3)基底上制备出了结构较好的PbTiO3 薄膜 ,提出了一种利用透射光谱来简单有效地分析弱吸收薄膜的光学特性及与光学相关的其它物理特性的方法。得出了该薄膜在 40 0nm～2 40 0nm区域内的折射率、消光系数等参量与波长的变化关系和与之相符合的柯西 (Cauchy)色散公式 ,并通过外推的方法估算出了薄膜的光学能量带隙为 3.6 5eV。     

3d过渡金属掺杂锐钛矿相TiO2的第一性原理研究

采用基于密度泛函理论的平面波超软赝势方法研究了纯锐钛矿相TiO₂及掺杂3d过渡金属TiO₂的几何、电子结构及光学性质. 计算结果表明掺杂能级的形成主要是掺杂过渡金属3d轨道的贡献，掺杂能级在禁带中的位置是决定TiO₂吸收带边能否出现红移的重要因素. Cr，Mn，Fe，Ni，Co，Cu掺杂使TiO₂的吸收带边产生红移，并在可见光区有一定的吸收系数； Sc，Zn掺杂使TiO₂的吸收带边产生蓝移，但在可见光区有较大的吸收系数；掺V不但使TiO₂的吸收带边产生红移，增强了在紫外光区的光吸收，而且在可见光区有非常大的吸收系数.     

About the linewidth of cyclotron resonance in band-gap graphene

The critical amplitude of circularly polarized electromagnetic wave when the hysteresis of cyclotron absorption takes place, was found for band-gap graphene. The dependence of critical amplitude on the gap value and on the relaxation time was investigated. The conditions of applicability of linear theory describing the electromagnetic response of band-gap graphene in a non-zero magnetic field were found. The power of the circularly polarized electromagnetic radiation absorbed by band-gap graphene in the presence of a magnetic field was calculated. The linewidth of cyclotron absorption was shown to be not zero even for pure band-gap graphene.     

Temperature effects on optical properties of InN thin films

Transmission measurements have been carried out on InN thin films grown by radio frequency magnetron sputtering on a sapphire (0001) substrate at 10–300 K. With the aid of a novel procedure developed for analyzing the transmission spectra, the effect of temperature on optical properties, such as the absorption coefficient, band-gap, Urbach bandtail characteristics, refractive index and extinction coefficient, of InN thin films has been determined. The wavelength and temperature dependence of the absorption coefficient in both the Urbach and intrinsic absorption regions has been described by a series of empirical formulae. The temperature dependence of the refractive index dispersion below the band-gap is also found to follow a Sellmeier equation. These formulae are very useful for the characterization and device design of InN films. The free-electron concentration in the InN thin film determined here is also found to be in good agreement with that obtained from infrared reflection measurements. PACS 78.66.Fd; 78.40.Fy; 78.20.Bh; 78.20.Ci     

GaAs中带填充效应与带隙重整化效应的竞争

采用时间分辨线偏振光抽运-探测光谱研究常温下本征GaAs中载流子弛豫动力学,观察到饱和吸收和吸收增强现象.发现载流子浓度为2×10¹⁷ cm^-3, 探测光子能量小于1.549 eV时,饱和吸收现象比较明显,反之,有明显的吸收增强现象出现.载流子浓度大于7×10¹⁶ cm^-3的范围内,吸收增强信号随时间增大没有减弱的趋势,反而有继续增强的趋势.理论上,考虑带填充效应和带隙重整化效应的竞争,模拟得到与实验谱线相符合的结果. 关键词： 飞秒抽运-探测光谱 带填充效应 带隙重整化效应 载流子寿命     

Comparison of the optical responses of O-poor and O-rich thermochromic VOX films during semiconductor-to-metal transition

O-poor and O-rich thermochromic vanadium oxide (VO_X) nanostructured thin films were prepared by applying reactive direct current magnetron sputtering and post-annealing in oxygen ambient. UV–visible spectrophotometer and spectroscopic ellipsometry were used to investigate the optical properties of films. It was found that, when the O-poor VO_X thin film underwent semiconductor-to-metal transition, the values of optical conductivity and extinction coefficient in the visible region increased due to the existence of occupied band-gap states. This noticeable feature, however, was not observed for the O-rich film, which showed a similar optical behavior with the stoichiometric crystalline VO₂ films reported in the literatures. Moreover, the O-poor VO_X film exhibits consistent variations of transmission values in the visible/near-infrared region when it undergoes semiconductor-to-metal transition.     

Synthesis of Iron(III)-Doped Titania Nanoparticles and its Application for Photodegradation of Sulforhodamine-B Pollutant

Iron(III)-doped titania nanoparticles were prepared by modified sol-gel method using titanium (IV) butoxide and inorganic precursor iron(III) nitrate nonahydrate. Spectroscopic measurements show the onset of the band-gap transition to be red-shifted (~λ = 475 nm) to the visible region with increasing iron(III) ion content. Characterizations were preformed by X-ray diffractometry, electron microscopy, energy dispersive X-ray spectroscopy and X-ray photoelectron spectroscopy. Photocatalysis experiments were performed with dye pollutant sulforhodamine-B in aqueous environment. Direct photocatalytic effect was observed in the dye degradation experiments when irradiated with visible light into the band gap of the iron(III)-doped titania.