首页 | 本学科首页   官方微博 | 高级检索  
相似文献
 共查询到20条相似文献,搜索用时 46 毫秒
1.
用磁控溅射方法制各纯Fe薄膜,并硫化合成FeS2. 采用同步辐射X射线近边吸收谱与X射线光电子能谱研究了薄膜的电子结构. 结果表明,合成的FeS2薄膜,在费米能级附近,有较强的Fe 3d态密度存在,同时,在价带谱中2—10eV处有强度较大的S 3p态密度存在;Fe的3d轨道在八面体配位场作用下分别为t2g和eg轨道,实验中由Fe的吸收谱计算得到两分裂能级之差为2.1eV;实验测得FeS2价带结构中导带宽度约为2.4eV,导带上方仍存在第二能隙,其宽度约为2.8eV. 关键词: 磁控溅射 二硫化铁 X射线吸收近边结构 电子结构  相似文献   

2.
PbWO4电子结构的密度泛函计算   总被引:3,自引:0,他引:3       下载免费PDF全文
采用基于密度泛函理论的相对论性离散变分和嵌入团簇方法模拟计算了PbWO4 晶体的本征能级结构 .发现价带主要由O2p轨道组成 ,含有部分W 5d轨道 ;导带主要由W 5d和O2 p的轨道组成 .发现导带底由Pb6 p1/ 2 的狭窄能级占有 .禁带宽度和价带宽度分别约为 4.8和 4eV .计算结果很好地解释了实验得到的反射谱 ,并从理论上分析了PbWO4 晶体蓝光的发光模型  相似文献   

3.
基于密度泛函理论,采用第一性原理赝势平面波方法计算了Co、Cr单掺杂以及Co-Cr共掺杂金红石型TiO2的能带结构、态密度和光学性质.计算结果表明:纯金红石的禁带宽度为3.0eV,Co掺杂金红石型TiO2的带隙为1.21eV,导带顶和价带底都位于G点处,仍为直接带隙,在价带与导带之间出现了由Co 3d和Ti 3d轨道杂化形成的杂质能级;Cr掺杂金红石型TiO2的直接带隙为0.85eV,在价带与导带之间的杂质能级由Cr 3d和Ti 3d轨道杂化轨道构成,导带和价带都向低能级方向移动;Co-Cr共掺杂,由于电子的强烈杂化,使O-2p态和Ti-3d态向Co-3d和Cr-3d态移动,使价带顶能级向高能级移动而导带底能级向低能方向移动,极大地减小了禁带的宽度,也是共掺杂改性的离子选择依据.掺杂金红石型TiO2的介电峰、折射率和吸收系数峰都向低能方向移动;在E2.029eV的范围内,纯金红石的ε2、k和吸收系数为零,掺杂后的跃迁强度都大于未掺杂时的跃迁强度,Co-Cr共掺杂的跃迁强度大于Co掺杂及Cr掺杂,说明Co、Cr共掺杂更能增强电子在低能端的光学跃迁,具有更佳的可见光催化性能.  相似文献   

4.
PbWO4电子结构的密度泛函计算   总被引:3,自引:0,他引:3       下载免费PDF全文
童宏勇  顾牡  汤学峰  梁玲  姚明珍 《物理学报》2000,49(8):1545-1549
采用基于密度泛函理论的相对论性离散变分和嵌入团簇方法模拟计算了PbWO4晶体的本征能级结构.发现价带主要由O2p轨道组成,含有部分W5d轨道;导带主要由W5d和O2p的轨道组成.发现导带底由Pb6p1/2的狭窄能级占有.禁带宽度和价带宽度分别约为4.8和4eV.计算结果很好地解释了实验得到的反射谱,并从理论上分析了PbWO4晶体蓝光的发光模型. 关键词: 密度泛函 电子结构 4')" href="#">PbWO4  相似文献   

5.
近年来,Fe和N掺杂锐钛矿相TiO2半导体在实验中发现许多优异性能,本文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、Fe和N单掺杂及Fe和N共掺杂TiO2的能带结构、电荷布居、态密度和光学性质.分析发现:Fe掺杂引起杂质能带位于禁带中央,杂质能带最高点与导带相距大约0.6 eV而最低点与价带相距大约0.2 eV;N掺杂引起的杂质能带位于价带顶部附近. Fe和N共掺杂后杂质能带由两部分组成,位于价带顶上方0.62 eV和导带底下方0.22 eV处,其中一层杂质能带主要由N原子的2p轨道和Fe原子的3d轨道杂化形成,而另一条杂质能带主要由Fe原子的3d轨道形成,由于杂质能级的出现,使锐钛矿TiO2的禁带宽度变小.对光学性质分析发现:Fe和N共掺杂会使锐钛矿TiO2光学吸收带边红移,可见光区的光吸收系数明显增大,在低能区出现了新的吸收峰,对应能量为1.82 eV,与实验结果相符.  相似文献   

6.
冯庆  王寅  王渭华  岳远霞 《计算物理》2012,29(4):593-600
采用基于第一性原理的平面波超软赝势方法研究N和S单掺杂以及N和S共掺杂金红石相TiO2的能带结构,态密度和光学性质.结果表明:N掺杂导致禁带宽度减小为1.43 eV,并且在价带上方形成了一条杂质能带;S掺杂导致费米能级上移靠近导带,直接带隙减小为0.32 eV;N和S共掺杂导致能带结构中出现了两条杂质能带,靠近导带的一条杂质能级距离导带底约0.35 eV,靠近价带的一条杂质能级距离价带顶约0.85 eV,杂质能级主要由N原子的2p轨道和S原子的3p轨道组成.N和S掺杂后不但使TiO2的吸收带产生红移,而且在可见光区具有较大的吸收系数,光催化活性增强.  相似文献   

7.
本文采用第一性原理研究了O空位缺陷、Ti空位缺陷TiO_2的能带结构、总态密度、吸收谱.通过研究发现:与TiO_2超胞结构的能带相比,O空位缺陷体系的价带与导带能量均向低能区域移动,费米能级与导带底交错,呈现出n型半导体,Ti空位缺陷的TiO_2的费米能级与价带顶部的能级交错,为p型半导体材料.对于O空位缺陷TiO_2总态密度与分波态密度在低能区的态密度则主要由O的3s、3p轨道贡献的能量,而在费米能附近的态密度则主要由Ti的4d轨道贡献能量;Ti空位缺陷的态密度总态密度仍然由O的3s、3p和Ti的4d轨道贡献的能量;同时分析吸收光谱发现峰值下移较多的是钛缺陷体系,其原因在于Ti缺陷结构中未成键电子的相互作用.  相似文献   

8.
FeS2(pyrite)电子结构与光学性质的密度泛函计算   总被引:10,自引:5,他引:5  
肖奇  邱冠周  覃文庆  王淀佐 《光学学报》2002,22(12):501-1506
采用局域密度近似的自洽密度泛函理论计算了FeS2的电子结构与光学性质。费米能级附近区域的能带与态密度计算表明价带极大值在X(100)点和导带极小值在G(000)点,直接带隙和音接带隙分别为0.74eV、0.6eV。并用电子结构信息精确计算了介质极化矩阵元,从而给出了FeS2的介电函数虚部及相关光学参量,理论结果与实验符合甚佳。  相似文献   

9.
利用第一性原理计算,研究了Cr与C共掺锐钛矿型TiO_2的能带的结构,态密度和光学性质.我们构建了两种不等价的Cr与C紧邻共掺体系:CrC_1-TiO_2和CrC_2-TiO_2.CrC_1-TiO_2体系在价带上方出现了主要由C-2p轨道和Cr-3d轨道耦合成的子带.同时,由于姜-泰勒变形效应,Cr-3d轨道的t_(2g)轨道进一步分裂的成Cr-3d_(yz)轨道在导带底形成附加带,有效带隙较纯TiO_2相比变窄了0.84eV.CrC_2-TiO_2体系带隙中有深带隙态存在,由于深间隙态的存在,价带顶到深带隙的能量宽度为0.84eV,电子从价带顶转移到导带底的所需要的能量将大大减小.最后,我们对纯TiO_2和Cr与C紧邻共掺TiO_2的光学特性进行了计算.结果显示Cr与C共掺TiO_2的光学吸收谱都有很好的可见光区域分布,大大提高了太阳光的利用率.  相似文献   

10.
顾牡  刘峰松  张睿 《发光学报》2004,25(4):339-343
利用相对论密度泛函理论和嵌入分子团簇方法,模拟计算了具有闪锌矿结构的γ态CuI晶体及其缺陷态的电子结构。结果显示晶体的本征能级结构:价带顶主要由I5p和Cu3d轨道杂化组成,导带底由Cu4s轨道组成,禁带宽度为3.1eV,该结果与实验相符。在不同缺陷态的计算中,四面体间隙铜缺陷相对其他间隙缺陷更易于在晶体中形成,其中Cu3d→4s跃迁能量为3.2eV,推测与CuI晶体发光密切相关。  相似文献   

11.
12.
13.
Amorphous germanium (a-Ge) films in samples with or without an absorptive film are crystallized by short-pulse XeF excimer laser crystallization (ELC). An in situ time-resolved optical reflection and transmission (TRORT) monitoring system combining a cw He-Ne probe laser, a digital oscilloscope and two photodetectors is developed to investigate the melting and resolidification dynamics of Ge films during ELC. TRORT measurements reveal that the longest melt duration is prolonged from 250 to 1000 ns by adding absorptive films in the samples. Absorptive films are shown to be effective in improving the melt duration of the molten state and the grain size of polycrystalline Ge films. The grain size with a diameter of approximately 12 μm can be fabricated in the superlateral growth regime for 90-nm-thick a-Ge films at room temperature in air by single-shot ELC.  相似文献   

14.
Amorphous thin films octaethylporphin have been prepared and are observed to crystallize over time if thicker than about 100 nm. Transmission spectra of amorphous films have a sharper Soret band than transmission spectra of crystalline films and lack the exciton band seen in crystalline films. The exciton band can be resolved in amorphous films by taking a difference spectrum between two amorphous films of different thickness. Fluorescence is observed from one impurity in amorphous films as compared to two impurities in crystalline films. This indicates a smaller exciton diffusion length in amorphous films as compared to crystalline films, consistent with the differences in the transmission spectra of the two kinds of film.  相似文献   

15.
16.
Phonons in films     
The oscillations of a film (lamina) with free boundaries are discussed. Calculations were performed and a computer analysis made of the dispersion curves for various types of oscillation. The results are presented here graphically. The density of states for phonons in a film is determined. The effects that the properties of phonons in films have on certain physical properties are discussed.Presented at the VIth All-Union Conference on the Theory of Semiconductors.In conclusion, we are deeply grateful to M. Ya. Shirobokov for his valuable discussions and constant interest in the work, and to V. Metrikin for performing a great deal of computation. The authors are also very grateful to I. M, Lifshits for his fruitful discussion of the work and a number of valuable remarks.  相似文献   

17.
18.
Magnetic oxide films including europium oxide, yttrium and gadolinium iron garnets, orthoferrites, and ferrites are reviewed from a point of view which stresses the common aspects of oxide film growth and the resulting structural and magnetic properties. The growth techniques of each material are described. They include chemical vapor deposition, sputtering, chemical solution, liquid epitaxy, and evaporation. Problems such as non-stoichiometry, strain, cracking, and substrate-film interaction are discussed for each material. The substrate is found to exert a strong influence on the film quality and generally a better match between film and substrate results in improved films. The magnetic characteristics of the films including the magnetization, coercive force, Faraday rotation, and ferromagnetic resonance linewidth are discussed. In terms of these properties, the films are compared with the corresponding bulk materials. The means of improving magnetic oxide films are considered, and an assessment is made of the possibility of producing thin films whose structural and magnetic properties are comparable with those of bulk material.  相似文献   

19.
Ni-Fe-Au films can be made by vacuum evaporation from a single melt since Au has an evaporation rate comparable to that of Ni and Fe. In films 400 Å thick the addition of Au does not changeH c , butH k increases 0·1 Oe per 1% Au until 10% Au is reached and then remains constant for Au percentages up to 26%. The change ofH k with substrate deposition temperature is about the same as for Ni-Fe films (–0·01 Oe/°C). Films with 8% Au have the same skew as Ni-Fe films when made at a substrate temperature of 300 °C, but for Ni-Fe-Au films the change of skew with substrate temperature is about one fourth that of Ni-Fe films. The small area dispersion is reduced by a factor of 2 to 3 for Au additions of 4 to 26 percent.  相似文献   

20.
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号