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1.
We perform first-principles calculations to investigate the band structure, density of states, optical absorption, and the imaginary part of dielectric function of Cu, Ag, and Au-doped anatase TiO2 in 72 atoms systems. The electronic structure results show that the Cu incorporation can lead to the enhancement of d states near the uppermost of valence band, while the Ag and Au doping cause some new electronic states in band gap of TiO2. Meanwhile, it is found that the visible optical absorptions of Cu, Ag, and Au-doped TiO2, are observed by analyzing the results of optical properties, which locate in the region of 400-1000 nm. The absorption band edges of Cu, Ag, and Au-doped TiO2 shift to the long wavelength region compared with the pure TiO2. Furthermore, according to the calculated results, we propose the optical transition mechanisms of Cu, Ag, and Au-doped TiO2. Our results show that the visible light response of TiO2 can be modulated by substitutional doping of Cu, Ag, and Au.  相似文献   

2.
The electronic structures, dipole moment and optical properties of C-N-doped and C-N-codoped anatase titanium dioxide (TiO2) are studied using the plane-wave ultrasoft pseudopotential method of density functional theory (DFT). The results revealed that the absorption coefficients of pure TiO2 and N-doped TiO2 are consistent with experimental values in the visible-light region. The bands originating from C/N-2p states lie in the band gap of doped TiO2. A visible-light absorption edge red-shift can be observed. The atomic charges have changed, resulting in devation of the center of gravity of the negative electric charge from the positive electric charge in the super-cell, and their dipole moment would not be zero. The dipole moment has large influence on the optical responses in the visible region of TiO2. Because of the small distance (0.531 nm) between C and N atoms, the covalent bond component was easily enhanced between C atom and adjacent O atom, the covalent bonds making it more difficult for the carrier transfer. Moreover, its optical absorption coefficient is going to reduce in the visible-light region. Under the condition of the larger distance (0.691 nm) between C and N atoms, their interaction can be reduced, which is beneficial to electrons transition; as a result, a significant improvement of the photocatalytic activity of TiO2 has been found under the visible-light irradiation.  相似文献   

3.
The crystal structure, electronic structure, optical properties and photocatalytic activity of the native defects in anatase TiO2 were investigated based on the density-functional theory (DFT). The results show that oxygen vacancies (VO) have the lowest formation energy, and thus are easiest to form in the bulk structure. The conduction and valence band moves to the high or low energy region, and the energy gap becomes narrower for the native point defect models. In particular, oxygen interstitials (Oi) have a direct band gap, and new gap states appear in the band gap, which can be responsible for the high photocatalytic efficiency in anatase TiO2. The phenomenon of “impurity compensation” takes place for the oxygen and titanium interstitials. Ti vacancy (VTi) can promote the utilization of solar light by analyzing the absorption spectra. All the calculated results show that Oi and VTi are beneficial in improving the photocatalytic activity of TiO2 in the UV–visible light range.  相似文献   

4.
利用第一性原理计算了立方相萤石TiO2的晶胞参数,能带结构和电子态密度.结果显示萤石TiO2属于间接带隙半导体材料,其间接禁带宽度(ΓX)Eg为2.07eV,比常见的金红石和锐钛矿TiO2的禁带宽度窄.为了更清楚地了解萤石的光学性质,利用Kramers-Kronig色散关系,分别对萤石和金红石TiO2的复介电常数、吸收率等参数进行了计算,并将二者结果做了 关键词: 2')" href="#">萤石结构TiO2 密度泛函理论 能带结构 光学性质  相似文献   

5.
利用第一性原理计算了立方相萤石TiO2的晶胞参数,能带结构和电子态密度.结果显示萤石TiO2属于间接带隙半导体材料,其间接禁带宽度(ΓX)Eg为2.07eV,比常见的金红石和锐钛矿TiO2的禁带宽度窄.为了更清楚地了解萤石的光学性质,利用Kramers-Kronig色散关系,分别对萤石和金红石TiO2的复介电常数、吸收率等参数进行了计算,并将二者结果做了  相似文献   

6.
N掺杂锐钛矿TiO2电子结构的第一性原理研究   总被引:3,自引:0,他引:3       下载免费PDF全文
徐凌  唐超群  戴磊  唐代海  马新国 《物理学报》2007,56(2):1048-1053
为了研究N掺杂对锐钛矿型TiO2电子结构的影响,进而揭示N掺杂导致锐钛矿型TiO2的禁带宽度变小的机理,对N掺杂TiO2进行了基于密度泛函理论的第一性原理研究. 通过对能带、态密度及电子分布密度图的分析,发现在N掺杂后,N原子与Ti原子在导带区,发生了强烈的相互关联作用,致使Ti原子3d轨道上的电子向N原子2p轨道发生移动,使得导带降低了,从而使得TiO2导带的禁带宽度变小.理论预测可以发生红移现象,与实验结果对比分析,理论与实验基本相符. 关键词: N掺杂 2')" href="#">锐钛矿型TiO2 电子结构  相似文献   

7.
张振铎  侯清玉  李聪  赵春旺 《物理学报》2012,61(11):117102-117102
基于密度泛函理论平面波超软赝势方法, 采用第一原理研究未掺杂和不同浓度Nd高掺杂锐钛矿相TiO2的电子结构和吸收光谱. 计算结果表明, 在本文限定的Nd高掺杂浓度范围内, Nd高掺杂浓度越小, 锐钛矿相TiO2的禁带宽度越窄, 吸收光谱发生红移越显著. 计算结果与实验结果变化趋势相一致.  相似文献   

8.
In this work by applying first principles calculations structural, electronic and optical properties of Ca3Bi2 compound in hexagonal and cubic phases are studied within the framework of the density functional theory using the full potential linearized augmented plane wave (FP-LAPW) approach. According to our study band gap for Ca3Bi2 in hexagonal phase are 0.47, 0.96 and 1?eV within the PBE-GGA, EV-GGA and mBJ-GGA, respectively. The corresponding values for cubic phase are 1.24, 2.08 and 2.14?eV, respectively. The effects of hydrostatic pressure on the behavior of the electronic properties such as band gap, valence bandwidths and anti-symmetry gap are investigated. It is found that the hydrostatic pressure increases the band widths of all bands below the Fermi energy while it decreases the band gap and the anti-symmetry gap. In our calculations, the dielectric tensor is derived within the random phase approximation (RPA). The first absorption peak in imaginary part of dielectric function for both phases is located in the energy range 2.0–2.5?eV which are beneficial to practical applications in optoelectronic devices in the visible spectral range. For instance, hexagonal phase of Ca3Bi2 with a band gap around 1?eV can be applied for photovoltaic application and cubic phase with a band gap of 2?eV can be used for water splitting application. Moreover, we found the optical spectra of hexagonal phase are anisotropic along E||x and E||z.  相似文献   

9.
李聪  侯清玉  张振铎  赵春旺  张冰 《物理学报》2012,61(16):167103-167103
采用基于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N, Sm分别单掺杂以及Sm-N共掺杂的锐钛矿TiO2超胞模型, 对其态密度、能带结构和吸收光谱进行了计算. 结果表明: N单掺杂的锐钛矿TiO2的红移效果最强, 但Sm-N共掺杂锐钛矿TiO2的载流子寿命更长, 且共掺杂形成的体系更加稳定.  相似文献   

10.
章瑞铄  刘涌  滕繁  宋晨路  韩高荣 《物理学报》2012,61(1):17101-017101
采用基于密度泛函理论的第一性原理计算了锐钛矿相和金红石相TiO2:Nb的晶体结构、电子结构和光学性质. 结果表明, 在相等的摩尔掺杂浓度下(6.25%), 锐钛矿相TiO2:Nb的导带底电子有效质量小于金红石相TiO2:Nb, 且前者室温载流子浓度是后者的两倍左右, 即具有更大的施主杂质电离率, 从而解释了锐钛矿相TiO2:Nb比金红石相TiO2:Nb具有更优异电学性能的实验现象. 光学计算也表明锐钛矿相在可见光区有更大的透过率, 从而在理论上解释了锐钛矿相TiO2:Nb比金红石相TiO2:Nb更适于做透明导电材料的原因. 计算结果与实验数据能较好符合. 关键词: 2:Nb')" href="#">TiO2:Nb 第一性原理 电子结构 光学性能  相似文献   

11.
We report nanoscale ab-initio calculations of the linear optical and electronic properties of LaCrO3 in nonmagnetic cubic and rhombohedral phases using the full potential linear augmented plane wave (FP-LAPW) method. In this work the generalized gradient approximation is used for exchange-correlation potential. The dielectric tensor is derived within random-phase approximation. We present results for the band structure, density of states, imaginary and real parts of dielectric tensor, electron energy loss spectroscopy, sum rules, reflectivity, refractive index and extinction coefficient. The regions of transparent, absorption and reflection are discussed. We are not aware of any published experimental or theoretical data for these phases, so our calculations can be used to cover this lack of data for these phases.  相似文献   

12.
First-principles plane-wave pseudopotential calculations are performed to study the geometrical structures, formation energies, and electronic and optical properties of Y-doped, N-doped, and (Y, N)-codoped TiO2. The calculated results show that Y and N codoping leads to lattice distortion, easier separation of photogenerated electron-hole pairs and band gap narrowing. The optical absorption spectra indicate that an obvious red-shift occurs upon Y and N codoping, which enhances visible-light photocatalytic activity.  相似文献   

13.
The electronic states and formation energies of four types of lattice point defects in rutile TiO2 are studied using the first-principles calculations. The existence of oxygen vacancy leads to a deep donor defect level in the forbidden band, while the Ti interstitial forms two local states. It is predicted that oxygen vacancy prefers to combine with Ti-interstitial to form VO–Tii dimer by a partial 3d electron transfer from the Tii to its neighboring VO. The charge distribution between a Ti interstitial and its neighboring Ti ions partially shields the Coulomb interactions. Lastly, optical properties of these defective lattices are discussed.  相似文献   

14.
N掺杂锐钛矿TiO2光学性能的第一性原理研究   总被引:1,自引:0,他引:1       下载免费PDF全文
彭丽萍  徐凌  尹建武 《物理学报》2007,56(3):1585-1589
用平面波赝势方法(PWP)计算了N掺杂锐钛矿型TiO2前后的光学特性,即介电函数虚部ε2(ω),光学吸收系数I(ω)和反射率R(ω). 并从能带结构上解释了为什么掺N后锐钛矿型TiO2的光学谱在2.93,3.56和3.97eV处相对掺杂前会出现3个峰值的原因. 从光谱图上分析得出,掺杂后TiO2要发生红移现象,实验现象证实了这一结果. 关键词: N掺杂 2')" href="#">锐钛矿型TiO2 光学性能 第一性原理  相似文献   

15.
Comparative GGA and GGA+U calculations for pure and Mo doped anatase TiO2 are performed based on first principle theory, whose results show that GGA+U calculation provide more reliable results as compared to the experimental findings. The direct band gap nature of the anatase TiO2 is confirmed, both by using GGA and GGA+U calculations. Mo doping in anatase TiO2 narrows the band gap of TiO2 by introducing Mo 4d states below the conduction band minimum. Significant reduction of the band gap of anatase TiO2 is found with increasing Mo doping concentration due to the introduction of widely distributed Mo 4d states below the conduction band minimum. The increase in the width of the conduction band with increasing doping concentration shows enhancement in the conductivity which may be helpful in increasing electron–hole pairs separation and consequently decreases the carrier recombination. The Mo doped anatase TiO2 exhibits the n-type characteristic due to the shifting of Fermi level from the top of the valence band to the bottom of the conduction band. Furthermore, a shift in the absorption edge towards visible light region is apparent from the absorption spectrum which will enhance its photocatalytic activity. All the doped models have depicted visible light absorption and the absorption peaks shift towards higher energies in the visible region with increasing doping concentration. Our results describe the way to tailor the band gap of anatase TiO2 by changing Mo doping concentration. The Mo doped anatase TiO2 will be a very useful photocatalyst with enhanced visible light photocatalytic activity.  相似文献   

16.
Daeil Kim 《Optics Communications》2010,283(9):1792-1794
Au-intermediate TiO2/Au/TiO2 (TAT) multilayer films were deposited by RF magnetron sputtering onto glass substrates. Changes in the optical and electrical properties of the films were investigated with respect to the thickness of the Au interlayer.The observed optical and electrical properties were dependent on the thickness of the Au interlayer. The resistivity decreased to 3.3 × 10−4 Ω cm for TiO2 films with a 20 nm-thick Au interlayer and the optical transmittance was also influenced by the Au interlayer. Although optical transmittance deteriorated as Au thickness increased, TiO2 films with a 5 nm-thick Au interlayer showed a relatively high optical transmittance of 80% at a wavelength of 550 nm. In addition, since a TAT film with a 5 nm-thick Au interlayer showed a relatively high work function value, it is an alternative candidate for use as a transparent anode in OLEDs and flat panel displays.  相似文献   

17.
CdS doped TiO2 thin films (with CdS content=0, 3, 6, 9 and 12 at%) were grown on glass substrates. The X-ray diffraction analysis revealed that the films are polycrystalline of monoclinic TiO2 structure. The microstructure parameters of the films such as crystallite size (Dν) and microstrain (e) are calculated. Both the crystallites size and the microstrain are decreased with increasing CdS content. The optical constants have been determined in terms of Murmann's exact equations. The refractive index and extinction coefficient are increased with increasing CdS content. The optical band gap is calculated in the strong absorption region. The possible optical transition in these films is found to be an allowed direct transition. The values of Egopt are found to decrease as the CdS content increased. The films with 3 at% CdS content have better decomposition efficiency than undoped TiO2. The films with 6 at% and 9 at% CdS content have decomposition efficiency comparable to that of undoped TiO2, although they have lower band gap. The CdS doped TiO2 could have a better impact on the decomposing of organic wastes.  相似文献   

18.
徐凌  唐超群  钱俊 《中国物理 B》2010,19(4):2721-2727
运用第一性原理,对C掺杂锐钛矿相TiO2的电子结构进行了研究,从能带结构理论解释了C掺杂TiO2吸收光谱的一些实验现象.发现在C掺杂后的锐钛矿相TiO2的禁带宽度增大,并且在带隙中出现了杂质能级,这些杂质能级主要是由C 2p轨道上的电子构成的,它们之间是独立的,正是这些独立的杂质能级使TiO2掺杂后可以发生可见光响应.价带上的电子可以吸收一定能量的光子跃迁到杂质能级,而杂质能级上的电子也可以吸收一定能量的光子跃迁到导带,所以从理论上可以计算出掺杂后的TiO2在可见光范围内存在两个吸收边,与实验中所得到的现象相一致.  相似文献   

19.
 The structural, electronic and optical properties of MnHg(SCN)4 and FeHg(SCN)4 were studied by means of quantum-mechanical calculations based on the density-functional theory and pseudopotential method. The lattice constants can be compared with the experimental values when the effects of temperature are considered. The peaks of partial density of states of S, C, N and Hg of FeHg(SCN)4 have a tendency of shifting to the higher energy levels relative to those of MnHg(SCN)4. The distributions of the 3d electronic states in the transition metal atoms show quite large difference and decide different optical properties. We found that absorptional peaks of FeHg(SCN)4 lag behind those of MnHg(SCN)4 and the peak in the infrared range has a higher absorptional intensity, which are in accord with the experimental results. By analyzing the distributions and transitions of the 3d electronic states, we explained the different absorption phenomena.  相似文献   

20.
Cobalt-doped TiO2 nanoparticles were synthesized by sol-gel method. The associated structural, optical, compositional and magnetic properties of the nanoparticles as a function of cobalt concentration have been systematically studied. The X-ray powder diffraction reveals that all samples have pure anatase phase tetragonal system and the lattice parameter analysis indicated that Co ions may substitute into the lattice of TiO2. The average particle size is 15 nm, when found through transmission electron microscope. Optical spectroscopy measurement showed that the bandgap value decreases upon increasing Co concentration. The magnetic measurements revealed that the enhanced room temperature ferromagnetism (RTFM) strongly depends on the doping content.  相似文献   

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