共查询到19条相似文献,搜索用时 359 毫秒
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采用基于第一性原理密度泛函理论的平面波赝势方法,对0.5NdAlO3-0.5CaTiO3晶体进行结构优化,并对其能带结构,态密度和光学性质进行了理论计算.结构优化后晶格参数与实验数据相符合,误差小于1%;能带计算结果表明0.5NdAlO3-0.5CaTiO3为间接带隙,带隙值为0.52eV;费米面附近的能带由Nd-4f,O-2p,Nd-4p,Al-3p,Ti-4d层的电子态密度确定.同时也计算了该结构的介电函数,反射率和复折射率等光学性质. 相似文献
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通过在碱液中共沉淀Mn2+、Ni2+和Fe2+后制备了棒状的前躯体,前躯体于不同温度煅烧后制得了MnxNi0:5-xZn0:5Fe2O4棒状体. 利用X射线衍射仪和透射电镜对棒状体的物相、形貌及粒径进行了表征,并利用振动样品磁强计对磁性能进行研究. 结果表明长径比大于15的棒状,随着x值的增加,MnxNi0:5-xZn0:5Fe2O4样品的直径增加,长度下降,长径比变小,当x=0.5时其直径在50 nm左右而长径比减小到7~8. 随着x值的增加,样品的矫顽力先增加后减少,x值达到0.4时样品的矫顽力再次增加,当煅烧温度为600 oC,x=0.5时样品的矫顽力最大为134.3 Oe. 饱和磁化强度随着x值的增加先增加后减少,当煅烧温度为800 oC和x=0.2时达到最大为68.5 Oe. 相似文献
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利用高温固相反应法分别合成了不同物相形成机理的Sr2CeO4,Sr 2CeO4∶Ca 2+和Sr2CeO4∶Ba2+样品,并对其光谱特性进行 了研究.结果发现,对于由SrO和CeO2直接反应生成的Sr2CeO4(Ⅰ),激发主峰位于256nm 左右;而对于SrCeO3和SrO反应生成的Sr2CeO4(Ⅱ),激发主峰位于279nm左右.在Sr2CeO4(Ⅰ)中掺入Ca2+,其激发光谱随着Ca2+离子浓度的增加逐渐接近于Sr2CeO4 sub>(Ⅱ)的激发光谱.激发主峰带应属于CeO6八面体终端Ce4+—O2-键的电荷迁移 带.对于激发光谱中340nm左右的弱激发峰,其峰值波长不受形成机理及Ca2+掺杂的影响,只是其强度 随着 激发主峰的红移而增加,它可能属于CeO6八面体平面上Ce4+—O2-键的电荷 迁移带.形成机理及Ca2+掺杂对发射光谱没有影响.Ca2+在Sr 2CeO 4(Ⅱ)与Ba2+在Sr2CeO4(Ⅰ)和(Ⅱ)中均难 于替代Sr2+的位置. 相似文献
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基于第一原理的密度泛函理论, 以量子化学从头计算软件 为平台研究了Sn(O1-xNx)2材料的光电磁性能, 分析了体系的态密度、 能带结构、 磁性、 介电虚部及折射率. 计算结果表明, N替代O后, 随着掺杂浓度的增加, 体系的带隙先减小后增大, 掺杂量为12.50%时带隙最窄. 由于N 2p轨道电子的贡献, 在0.55-1.05 eV范围内产生了浅受主能级, 价带和导带处的能级均出现了劈裂及轨道的重叠现象, Sn-O键的键强大于N-O键的键强. 从磁性来看, N原子决定了磁矩的大小. 从介电虚部可知, 掺杂后体系的光学吸收边增宽, 主跃迁峰发生红移, 反射率和介电谱相对应, 各峰值与电子的跃迁吸收有关. 相似文献
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本文以流变相反应法原位合成了聚对苯撑/LiNi0.5Fe2O4纳米复合热电材料,并对其热电性能进行表征,研究了放电等离子烧结时保温时间对其热电性能的影响.结果发现,复合材料铁氧体颗粒粒径为100---300nm,其外部被一层聚对苯撑膜包覆.电子在Fe2+和Fe3+之间的跳跃机理在铁氧体电导中占主导作用,因此聚对苯撑/LiNi0.5Fe2O4复合材料具有n型导电特性.随着保温时间增加,复合材料电导率基本不变,但热导率逐渐增大且Seebeck系数逐渐减小,导致热电优值系数降低.由于结合了有机物高电导率和低热导率以及无机材料高赛贝克系数的优点,所制备的复合材料热电性能较单一材料有较大提高. 相似文献
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在Ar+O22气氛中,采用射频反应溅射Cd-In靶制备CdIn22O44 薄膜.制得的薄膜经x射线衍射(XRD)检测为CdIn22O44和CdO相组成的多晶.从理论上分析了热 处理前后氧空位、掺杂点缺陷和富氧电子陷阱在影响膜的载流子浓度和电子散射中所起的重要作用.同时,对样品 进行Hall效应、Seebeck效应测试并得出不同载流子浓度下的迁移率、有效质量、弛豫时间以及它们之间的相互关系,特别强调 相似文献
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Electronic structure and optical properties of Nb-doped Sr2TiO4 by density function theory calculation
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This paper investigates the effect of Nb doping on the electronic structure and optical properties of Sr2TiO4 by the first-principles calculation of plane wave ultra-soft pseudo-potential based on density functional theory(DFT).The calculated results reveal that due to the electron doping,the Fermi level shifts into conduction bands(CBs) for Sr2 Nb x Ti1 x O4 with x=0.125 and the system shows n-type degenerate semiconductor features.Sr2TiO4 exhibits optical anisotropy in its main crystal axes,and the c-axis shows the most suitable crystal growth direction for obtaining a wide transparent region.The optical transmittance is higher than 90% in the visible range for Sr2 Nb 0.125Ti0.875O4. 相似文献
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The electronic structure and chemical bonding in HgGa2S4 crystals grown by vapor transport method are investigated with X-ray photoemission spectroscopy. The valence band of HgGa2S4 is found to be formed by splitted S 3p and Hg 6s states at binding energies BE=3-7 eV and the components at BE=7-11 eV generated by the hybridization of S 3s and Ga 4s states with a strong contribution from the Hg 5d states. At higher binding energies the emission lines related to the Hg 4f, Ga 3p, S 2p, S 2s, Hg 4d, Ga LMM, Ga 3p and S LMM states are analyzed in the photoemission spectrum. The measured core level binding energies are compared with those of HgS, GaS, AgGaS2 and SrGa2S4 compounds. The valence band spectrum proves to be independent on the technological conditions of crystal growth. In contrast to the valence band spectrum, the distribution of electron states in the bandgap of HgGa2S4 crystals is found to be strongly dependent upon the technological conditions of crystal growth as demonstrated by the photoluminescence analysis. 相似文献
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Zhenhai Liang Yongbo DingJinqian Jia Caimei FanPeide Han 《Physica B: Condensed Matter》2011,406(11):2266-2269
A theoretical study on Sb-doped SnO2 has been carried out by means of periodic density functional theory (DFT) at generalized gradient approximation (GGA) level. Stability and conductivity analyses were performed based on the formation energy and electronic structures. The results show that Sn0.5Sb0.5O2 solid solution is stable because the formation energy of Sn0.5Sb0.5O2 is −0.06 eV. The calculated energy band structure and density of states showed that the band gap of SnO2 narrowed due to the presence of the Sb impurity energy levels in the bottom of the conduction band, namely there is Sb 5s distribution of electronic states from the Fermi level to the bottom of conduction band after the doping of antimony. The studies provide a theoretical basis to the development and application of Sn1−xSbxO2 solid solution electrode. 相似文献
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Ching-Hwa Ho 《Physica B: Condensed Matter》2012,407(15):3052-3055
β-In2S3 is a nontoxic buffer layer material usually used in a thin-film solar cell due to a lot of vacancies and surface states naturally existing in the crystal to assist in photoelectric conversion. Transition metal (TM)-incorporated β-In2S3 has also been proposed to increase conversion efficiency in In2S3 since multi-photons absorption by intermediate band (IB) would happen in the sulfide. In this paper, single crystals of undoped and Nb-doped β-In2S3 have been grown by the chemical vapor transport (CVT) method using ICl3 as a transport agent. Optical properties of the imperfection states of the crystals are probed by thermoreflectance (TR), photoconductivity (PC), photoluminescence (PL), surface photoconductive response (SPR), optical absorption and photo–voltage–current (photo V–I) measurements. The TR and optical-absorption measurements confirmed that the undoped and Nb-doped β-In2S3 are direct semiconductors with energy gap of 1.935 eV for undoped β-In2S3, 1.923 eV for β-In2S3:Nb0.005, and 1.901 eV for β-In2S3:Nb0.01. For undoped β-In2S3, PC and PL measurements are used to characterize defect transitions below band gap. The above band-edge transitions of undoped β-In2S3 have also been evaluated using PL, PC, and SPR measurements. For the evaluation of Nb-doped β-In2S3, an intermediate band with energy of ∼0.4 eV below the conduction band edge has been detected in the TR measurements in both β-In2S3:Nb0.005 and β-In2S3:Nb0.01. The photo V–I measurements also verified that the photoelectric-conversion efficiency would be enhanced in the β-In2S3 with higher niobium content. Based on the experimental analyses, the optical behavior of the defects, surface states, and IB (formed by Nb) in the In2S3 crystals is thus explored. 相似文献
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采用基于密度泛函理论(DFT)的第一性原理计算研究了 (Ba0.5Sr0.5)TiO3 (BST) 晶体在高压下的电子结构及能带变化行为. 研究结果发现,随着压强的增加,BST能带间隙先增加,在压强为55 GPa时达到最大值,然后减小,这些有趣的结果将有助于开发与设计新的BST铁电器件. 进一步地,通过电子态密度和密度分布图的研究分析可知:在低压区域(0
55 GPa),则是出现的离域现象占主导(电子的离域作用超过键态的作用),从而使带隙减小. 关键词: 钛酸锶钡 第一性原理 高压 能带间隙 相似文献
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A photoluminescence (PL) study of the green-emitting SrGa2S4:Eu2+ phosphor is reported. Diffuse reflectance, excitation, and emission spectra were examined with the aim to enlarge the fundamental knowledge about the emission of the Eu2+ ion in this lattice. The thermal dependence of the radiative properties was investigated. In particular, the Stokes shift, the crystal field splitting and the activation energy of the thermal quenching were determined. By combining these results with the information presented in literature, we discussed the location of the Eu2+ levels relative to the valence and conduction bands of SrGa2S4. 相似文献
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In this paper, we investigate the kinetics of photoluminescence in excited crystals of HgGa2S4 which have recently been proposed for implementing tunable luminescent devices. From photoluminescence experiments, performed at various temperatures and excitation powers, it appears that two kinds of radiative recombination processes take place during crystal excitation. These originate two bands in emission spectra which were resolved by means of a fitting procedure. The dependencies of these bands on temperature and excitation power density are explained by means of a specific kinetic model. A broad band, peaking at about 1.8 eV, is ascribed to electron-hole tunnel recombinations occurring in associated donor-acceptor pairs, according to a Prener-Williams scheme. The second narrow band, peaking at about 2.3 eV, is ascribed to electron-hole recombinations occurring in centres presenting short () and long-life () excited states. At room temperature, owing to thermally activated relaxation from short- to long-life states, these centres saturate under relatively low excitation powers. The tunability of photoluminescence is a consequence of competition between monomolecular and bimolecular recombination processes. 相似文献
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Nanocrystalline Ni0.5Cu0.5Fe2O4 was synthesized by sol-gel method with varying calcination temperature over the range of 500-1000. The powders obtained were characterized by X-ray diffraction (XRD), Fourier transform infrared (FT-IR), scanning electron microscopy (SEM), transmission electron microscopy (TEM) and X-ray photoelectron spectroscopy (XPS). In addition, thermal analysis (TG-DTG-DTA) of the precursor was carried out. The study reveals the simultaneous decomposition and ferritization process at rather low temperature (280-350). For the crystalline structure investigated, single cubic spinel is gained when the precursor was decomposed at 800-1000, whereas separated crystal CuO formed when calcination temperature is below 800. The increase of calcination temperature favors the appearance of FeB3+, CuA2+ and O on the spinel surface. The hydroxylation activity is relative to the amount of CuB2+ species on the spinel surface. The lattice oxygen species on the spinel surface are favorable for the deep oxidation of phenol. 相似文献