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1.
With the local density approximation, the band structares of the short-period (GaAs)1(AlAs)1 and (GaAs)2(AlAs)1 superlattices are calculated by using the first-principle self-consistent pseudopotential method. The results show that the (GaAs)1(AlAs)1 superlattice is an indirect semiconductor, and the lowest conduction band state is at point R in the Brillouin zone; the (GaAs)2(AlAs)1 superlattice is a direct semiconductor and the lowest conduction band state is at point Γ. The squared matrix elements of transition are calculated. The pressure coefficients of energy gaps of the (GaAs)1(AlAs)1 and (GaAs)2(AlAs)1 superlattices are calculated and compared with those obtained by hydrostatic pressure experiments.  相似文献   

2.
在常温下合成了以邻苯二酚为配体,分别以乙二胺、1,2-丙二胺、1,3-丙二胺为抗衡离子的7种手性钼钨八面体配合物(NH2CH2CH2NH3)3[Mo(V)O2(OC6H4O)2](1),(NH2CH2CH2NH3)2[W(VI)O2(OC6H4O)2](2),(NH2CH2CH2NH3)2.5[Mo(V)0.5W(VI)0.5O2(O2C6H4)]2](3),(NH3CH2CHNH2CH3)3[Mo(V)O2(OC6H4O)2](4),(NH3CH2CHNH2CH3)2[W(VI)O2(OC6H4O)2](5),(NH3CH2CHNH2CH3)2.5[Mo(V)0.5W(VI)0.5O2(OC6H4O)2](6),(NH3CH2CH2CH3NH2)2.5[Mo(V)0.5W(VI)0.5O2(OC6H4O)2](7),并在生理条件下对其与ATP的相互作用进行了液体NMR研究,发现标题配合物的中心金属离子在纯D2O溶剂中大多数以+5价形式存在,W(VI)被还原为W(V),但与ATP混合后又转化为+6价,配合物原有的顺磁性特征完全消失.研究还发现ATP可以促进中心离子与原配体发生解离.  相似文献   

3.
Intensities have been measured for individual transitions in the Q and R branches of the ν1 band of NH3 using a difference-frequency laser spectrometer. The data yield an integrated band strength of S0v=219.36±1.03 cm-2/MPa at 297 K, corresponding to a transition moment of μv = 8.535(20) × 10-32 C·m, and a Herman-Wallis correction factor, (1 + jm)2, where j = 0.0209(20). The intensities of a few lines for K 7 were noticeably perturbed by a perpendicular Coriolis interaction with 2ν4 (E, L = 2), so were excluded from the fit. A small sample of ν3 band lines occurring in the ν1 band scans also yields a rough estimate of the ν3 band intensity with evident irregular perturbations.  相似文献   

4.
孙伟峰 《物理学报》2012,61(11):117104-117104
利用第一原理平面波赝势法, 对(InAs)1/(GaSb)1超晶格原子链的原子结构、力学特性、电子能带结构、 声子结构和光学特性进行研究, 并结合密度泛函理论数值原子轨道赝势法和非平衡格林函数法计算量子输运特性. 与二维层结构的(InAs)1/(GaSb)1超晶格相比, (InAs)1/(GaSb)1超晶格原子链的能带结构有明显不同, 在某些情况下表现为金属能带特性. 对理想条件下(InAs)1/(GaSb)1 超晶格原子链的力学强度计算表明, 该结构可承受的应变高达 ε=0.19. 通过对声子结构的完整布里渊区分析, 研究了(InAs)1/(GaSb)1超晶格原子链的结构稳定性. 对两端接触电极为Al纳米线的InAs/GaSb超晶格原子链的电子输运特性计算表明, 电导随链长和应变的改变而发生非单调变化.光吸收谱的计算结果表现出在红外波段具有陡峭吸收边, 截止波长随超晶格原子链的结构而变化.预计InAs/GaSb超晶格原子链可应用于红外光电子纳米器件, 通过改变超晶格原子链的结构来调节光电响应波段.  相似文献   

5.
Phosphates of general formula M0.5Hf2(PO4)3 with M=Cd2+, Ca2+, Sr2+ and Cu2+ were prepared by coprecipitation and characterized by several physical techniques. The compounds containing Cd2+, Ca2+, Sr2+ belong to the Nasicon-type structure, whereas Cu0.5Hf2(PO4)3 exhibited substantially different DRX patterns. Combined temperature programmed reduction (TPR) and temperature-programmed oxidation (TPO) showed that the copper in Cu0.5Hf2(PO4)3 was distributed between two energetically different sites in proportions respectively equal to 40 and 60%. Electron Paramagnetic Resonance (EPR) investigations confirmed the TPR/TPO results and revealed that the two sites hosting the Cu2+ ions are of orthorhombic symmetry. Moreover, the Cu2+ ions might be reduced by hydrogen to Cu+. These results were also supported by the UV–visible studies that showed the disappearance, under reducing conditions, of the band corresponding to crystal field transitions of Cu2+ ions and the emergence of a new peak attributed to the transitions between (3d)10 and (3d)9(4s)1 Cu+ levels. At the same time, IR spectroscopy confirmed that protons entered the open lattice framework of the material and gave rise to a new protonated phase containing monovalent copper Cu0.5IH0.5Hf2(PO4)3. This redox process was proven to be reversible without any subsequent change in the network of the phosphate.  相似文献   

6.
[Fe(0.5 nm)/Pt(0.5 nm)]40, [Fe(1 nm)/Pt(1.5 nm)]20 and [Fe(3 nm)/Pt(3 nm)]10 multilayer were prepared by DC magnetron sputtering. By conventional furnace annealing (CA) at 270–600 °C for various time, all of the films still remained the disordered structure with the soft magnetic phase. By rapid thermal annealing (RTA) at 500 °C for various time, we obtained the [Fe(1 nm)/Pt(1.5 nm)]20 and [Fe(3 nm)/Pt(3 nm)]10 films with L12 ordered FePt3 phase which was almost ferromagnetic at room temperature. However, the [Fe(0.5 nm)/Pt(0.5 nm)]40 films was still disordered state even under RTA. Compared with CA, RTA exposed an outstanding effect on accelerating the phase transition when the film thickness is over [Fe(0.5 nm)/Pt(0.5 nm)]40.  相似文献   

7.
The mechanical anisotropy, structural properties, electronic band structures and thermal properties of C2 N2 (CH2 ), Si2 N2 (SiH2 ) and Ge2 N2 (GeH2 ) are detailed and investigated in this work. The novel silicon nitride phase Si2 N2 (SiH2 ) and germanium nitride phase Ge2 N2 (GeH2 ) in the Cmc 21 structure are proposed in this work. The novel proposed Si2 N2 (SiH2 ) and Ge2 N2 (GeH2 ) are both mechanically and dynamically stable. The electronic band calculation of the HSE06 hybrid functional shows that C2 N2 (CH2 ), Si2 N2 (SiH2 ) and Ge2 N2 (GeH2 ) are all wide band gap semiconductor materials, and C2 N2 (CH2 ) and Si2 N2 (SiH2 ) are direct band gap semiconductor materials, while Ge2 N2 (GeH2 ) is a quasi-direct band gap semiconductor material, the band gap of C2 N2 (CH2 ), Si2 N2 (SiH2 ) and Ge2 N2 (GeH2 ) are 5.634 eV, 3.013 eV, and 2.377 eV, respectively. The three-dimensional and plane distributions of Young’s modulus, shear modulus and Poisson’s ratio of C2 N2 (CH2 ), Si2 N2 (SiH2 ) and Ge2 N2 (GeH2 ) show that these materials have different degrees of mechanical anisotropy. The order of Young’s modulus of Si2 N2 (SiH2 ) and Ge2 N2 (GeH2 ) in different directions is different from that of C2 N2 (CH2 ). When the tensile axis is in a particular direction, the order of the Young’s modulus of Si2 N2 (SiH2 ): E [110] <E [120] <E [111] <E [101] <E [010] =E [100] <E [011] <E [001], and the order of the Young’s modulus of Ge2 N2 (GeH2 ): E [110] <E [111] <E [101] <E [120] <E [100] <E [010] <E [011] <E [001] .  相似文献   

8.
近年来有机-无机金属卤化物钙钛矿太阳能电池因具有光电能量转换效率高、制备工艺简单等优点,引起了学术界和产业界的广泛关注,其优异的光电特性逐渐在能源领域展现出独特的优越特性.在短短几年内,有机-无机混合物钙钛矿太阳能电池的能量转换效率已经高达23%,发展速度逐步赶上甚至超越了成熟的硅太阳能电池.本文利用飞秒瞬态吸收光谱,对二步法制备的(5-AVA)_(0.05)(MA)_(0.95)PbI_3和(5-AVA)_(0.05)(MA)_(0.95)PbI_3/Spiro-OMeTAD有机-无机卤化物钙钛矿薄膜材料的激发态动力学进行了对比研究,详细讨论了两种薄膜样品中的电荷载流子产生与复合机制.通过紫外-可见吸收光谱测得钙钛矿薄膜(5-AVA)_(0.05)(MA)_(0.95)PbI_3和(5-AVA)_(0.05)(MA)_(0.95)PbI_3/Spiro-OMeTAD的吸收光谱与CH_3NH_3PbI_3钙钛矿薄膜材料的双价带结构相对应.从瞬态吸收光谱中,观察到760 nm附近的光致漂白信号,此时的载流子复合过程符合二阶动力学过程,而在约550—700 nm光谱范围内则是光诱导激发态吸收信号.实验结果表明,(5-AVA)_(0.05)(MA)_(0.95)PbI_3钙钛矿薄膜样品中光生载流子主要的弛豫途径是自由电子和空穴的复合.抽运光激发样品使价带中的电子跃迁到导带,随着延迟时间的增加,电子和空穴复合,光谱发生红移现象.所观察到的带重整效应可以根据Moss-Burstein效应解释.相比较而言,(5-AVA)_(0.05)(MA)_(0.95)PbI_3/Spiro-OMeTAD钙钛矿薄膜样品在光激发后电子和空穴分离,空穴迅速转移到空穴传输层,这将导致样品吸收度增加,漂白信号快速恢复,电子-空穴的复合不再对漂白信号的弛豫动力学起主导作用,同时也削弱了带重整现象.本文的实验结果对半导体有机-无机金属卤化物钙钛矿薄膜在光伏领域的应用具有重要意义,为今后高效、稳定的钙钛矿太阳电池的研究提供了参考.  相似文献   

9.
刘雪璐  吴江滨  罗向东  谭平恒 《物理学报》2017,66(14):147801-147801
半导体材料电子能带结构的确定对研究其物理性质及其在半导体器件方面的应用有重要意义.光调制反射光谱是一种无损和高灵敏度的表征半导体材料电子能带结构的光学手段.光调制反射光谱中激光调制导致的材料介电函数的变化在联合态密度奇点附近表现得更为明显.通过测量这些变化,可以得到有关材料能带结构临界点的信息.然而在传统的单调制反射光谱中,激光调制信号的光谱线型拟合和临界点数目的分析往往被瑞利散射和荧光信号所干扰.本文将双调制技术与双通道锁相放大器结合,消除了瑞利信号和荧光信号的干扰,获得了具有较高信噪比的调制反射光谱信号.双通道锁相放大器可以同时解调出反射光谱信号及其经泵浦激光调制后的细微变化量,避免了多次采集时可能存在的系统误差.利用这种技术,在可见激光(2.33 eV)泵浦下,我们测量了半绝缘GaAs体材料从近红外至紫外波段(1.1-6.0 eV)的双调制反射光谱,获得了多个能带结构临界点的信息.探测到了高于泵浦能量之上的与GaAs能带结构高阶临界点对应的特征光谱信号,说明带隙以上高阶临界点的光调制反射光谱本质是光生载流子对内建电场的调制,并不是来自该临界点附近的能带填充效应.这一结果表明双调制反射光谱能够对半导体材料能带结构带隙及其带隙以上临界点进行更准确的表征.  相似文献   

10.
对于RGB有机电致发光器件(OLEDs),蓝光非常重要.在现有各种蓝光材料中,聚芴(PFO)非常稳定且荧光量子效率可达80%,但它有一个非常大的缺点:电致发光会产生异常绿光带.这严重影响了PFO相关器件的饱和色纯度.本文使用分子基磁性材料Fe(NH2trz)3·(BF4)2掺杂PFO方法,解决了这一难题.以ITO为衬底,制作了结构为ITO/PEDOT:PSS/PFO:Fe(NH2trz)3·(BF4)2/CsCl/Al的器件.报道了利用Fe(NH2trz)3·(BF4)2特殊的电子自旋态调制PFO的光电特性,实现了PFO的强烈纯正蓝光发射.详细研究了Fe(NH2trz)3·(BF4)2对PFO光电特性的影响.在4 V至9 V电压的偏置下,没有Fe(NH2trz)3·(BF4)2的器件,发出特别异常的绿光.然而,与此形成明显对照的是:Fe(NH2trz)3·(BF4)2掺杂的器件发出强烈的本征蓝光;PFO绿色发光带被成功压制;随着电压的变化,器件光谱的蓝光部分在整个EL谱所占比例没有改变.运用光电磁一体化测量技术,进一步研究了PFO掺杂Fe(NH2trz)3·(BF4)2器件的磁发光(MEL)和磁电导(MC)效应.发现PFO:Fe(NH2trz)3·(BF4)2和纯PFO薄膜内都没有激基缔合物产生.运用发光动力学理论,分析了Fe(NH2trz)3·(BF4)2阻断PFO异常绿光发射的机理.  相似文献   

11.
Materials from the Mn(0.5−x)CaxTi2(PO4)3 (0≤x≤0.50) solid solution were obtained by solid-state reaction in air at 1000 °C. Selected compositions were investigated by powder X-ray diffraction analysis, 31P nuclear magnetic resonance (NMR) spectroscopy and electrochemical lithium intercalation. The structure of all samples determined by Rietveld analysis is of the Nasicon type with the R space group. Mn2+/Ca2+ ions occupy only the M1 sites in the Ti2(PO4)3 framework. The divalent cations are ordered in one of two M1 sites, except for the Mn0.50Ti2(PO4)3 phase, where a small departure from the ideal order is observed by XRD and 31P MAS NMR. The electrochemical behaviour of Mn0.50Ti2(PO4)3 and Mn(0.5−x)CaxTi2(PO4)3 phases was characterised in Li cells. Two Li ions can be inserted without altering the Ti2(PO4)3 framework. In the 0≤y≤2 range, the OCV curves of Li//LiyMn0.50Ti2(PO4)3 cells show two main potential plateaus at 2.90 and 2.50–2.30 V. Comparison between the OCV curves of Li//Li(1+y)Ti2(PO4)3 and Li//LiyMn0.50Ti2(PO4)3 shows that the intercalation occurs first in the unoccupied M1 site of Mn0.50Ti2(PO4)3 at 2.90 V and then, for compositions y>0.50, at the M2 site (2.50–2.30 V voltage range). The effect of calcium substitution in Mn0.50Ti2(PO4)3 on the lithium intercalation is also discussed from a structural and kinetic viewpoint. In all systems, the lithium intercalation is associated with a redistribution of the divalent cation over all M1 sites. In the case of Mn0.50Ti2(PO4)3, the stability of Mn2+ either in an octahedral or tetrahedral environment facilitates cationic migration.  相似文献   

12.
刘检  刘廷禹  李海心  刘凤明 《物理学报》2015,64(19):193101-193101
为了得到准确的In2O3晶体电子结构, 本文分别采用GGA, GGA+U, HSE06的方法计算了电子结构, 并进行了G0W0修正, 通过比较计算结果, 得到HSE06+G0W0方法计算得到的禁带宽带最接近实验结果. 在此基础上使用Hedin的G0W0近似方法和Bethe-Salpeter方程计算得到了In2O3晶体的光学性质, 计算结果与实验结果吻合很好, 在此基础上通过对准粒子能带结构、光学跃迁矩阵和光学吸收谱的分析, 给出了In2O3晶体的光学跃迁机理.  相似文献   

13.
将CuInSe2薄膜在H2S与Ar的混合气体中硫化是制备CuIn(SxSe1-x)2薄膜的一种常用方法。硫化所用到的CuInSe2薄膜是用溶剂热法生成的CuInSe2纳米颗粒旋涂而成。不同于其他真空条件下制备CuInSe2薄膜的方法.溶剂热法的优点是其相对简单的制备工艺和较低廉的成本。对硫化过程进行研究后发现,硫化温度和时间直接影响CuIn(SxSe1-x)2薄膜的质量,诸如薄膜成分、结晶度、均匀性和带隙宽度都可以通过改变这些实验条件来进行控制。  相似文献   

14.
房超  贾晓鹏  陈宁  周振翔  李亚东  李勇  马红安 《物理学报》2015,64(12):128101-128101
在Ni70Mn25Co5-C体系中添加含氢化合物Fe(C5H5)2作为新型氢源, 利用温度梯度法, 在压力为5.5-6.0 GPa、温度为1280-1400 ℃的条件下, 成功合成出氢掺杂的宝石级金刚石大单晶. 通过傅里叶显微红外光谱发现, 随着Fe(C5H5)2添加量的增加, 合成晶体中与氢相关的对应于sp3杂化C-H键的对称伸缩振动和反对称伸缩振动的红外特征峰2850和2920 cm-1逐渐增强, 而晶体中氮含量却逐渐减少. 通过合成晶体的拉曼光谱分析发现, 金刚石的拉曼峰伴随Fe(C5H5)2的添加向高频偏移, 这表明氢的进入在金刚石内部产生了压应力. 观察扫描电子显微镜图像发现, 在低含量Fe(C5H5)2添加时晶体表面平滑, 而高含量添加时晶体表面缺陷增多, 且呈现出气孔状. 使用新的添加剂Fe(C5H5)2作为氢源, 合成出含氢宝石级金刚石单晶, 丰富了金刚石单晶中对氢的研究内容, 也可为理解天然金刚石的形成机理提供帮助.  相似文献   

15.
A new boron nitride polymorph, P213 BN (space group: P213), is investigated by first-principles calculations, including its structural properties, stability, elastic properties, anisotropy and electronic properties. It is found that the new boron nitride polymorph P213 BN is mechanically, dynamically and thermodynamically stable. The bulk modulus (B), shear modulus (G) and Young's modulus of P213 BN are 91 GPa, 41 GPa and 107 GPa, respectively, all of which are larger than that of Y carbon and TY carbon. By comparing with c-BN, the Young's modulus, shear modulus and Poisson's ratio of P213 BN show tiny anisotropy in the (001), (010), (100) and (111) planes. At the same time, in contrast with most boron nitride polymorphs, P213 BN is a semiconductor material with a smaller band gap of 1.826 eV. The Debye temperature and the anisotropic sound velocities of P213 BN are also investigated in this work.  相似文献   

16.
A series of apatite-type La–Ge–O ceramics were prepared and their cation-defect at the 4f+6h sites and oxide ion-defect at 2a site were investigated. In LaxGe6O12+1.5x ceramics of x=6–12, the higher conductivities were obtained in the region of apatite composition, Lax(GeO4)6O1.5x−12 (x=8–9.33), and the highest conductivity was achieved for La9(GeO4)6O1.5 (x=9), where the number of cation (La3+) occupying the 4f+6h sites is 9 and the number of oxide ion occupying the 2a site is 1.5. The ceramics with cation- and oxide ion-defects were La9−0.66xSrx(GeO4)6O1.5 (x=0–1), La9−1.33xZrx(GeO4)6O1.5 (x=0–1), La9−xSrx(GeO4)6O1.5−0.5x (x=0–3), La9−xZrx(GeO4)6O1.5+0.5x (x=0–1), Lax(GeO4)3x−21(AsO4)27−3xO1.5 (x=0–3), Lax(GeO4)33−3x(AlO4)3x−27O1.5 (x=0–3), La9(GeO4)6−x (AlO4)xO1.5−0.5x (x=0–3), La9(GeO4)6−x(AsO4)xO1.5+0.5x (x=0–1), La9.33−xSrx(GeO4)6O2−0.5x (x=0–1.2) and Lax(GeO4)4.5(AlO4)1.5O1.5x−12.75 (x=8.8–9.83), which were prepared by the partial substitution of La3+and GeO44−of the basic apatite La9(GeO4)6O1.5 with Sr2+ or Zr4+ and AlO45− or AsO43−. Such substitutions lowered the conductivity of La9(GeO4)6O1.5. These results were discussed by the electrostatic interaction between Sr2+, Zr4+, AlO45− or AsO43− and oxide ion as a conductive species.  相似文献   

17.
为了有效降低GaAs半导体表面态密度,提出了采用正十八硫醇(ODT,CH3[CH2]17SH)进行GaAs表面钝化的方案。首先,分别对GaAs(100)晶片进行了常规硫代乙酰胺(TAM,CH3CSNH2)钝化和正十八硫醇钝化,通过X射线光电子能谱(XPS)对比分析了钝化前后晶片表面的化学成分,然后利用光致发光光谱(PL)对正十八硫醇处理的GaAs(100)晶片进行了钝化时间的优化,最后通过扫描电子显微镜(SEM)测试了钝化前后的晶片表面形貌。实验结果表明:采用正十八硫醇钝化的GaAs(100)表面,相比常规硫代乙酰胺钝化方案,具有更低的氧化物含量和更厚的硫化层厚度;室温钝化条件下,钝化时间越长,正十八硫醇的钝化效果越好,但PL强度在钝化超过24 h后基本达到稳定,最高PL强度提高了116%;正十八硫醇钝化的GaAs(100)晶片具有良好的表面形貌,表面形成了均匀、平整的硫化物钝化层。数据表明正十八硫醇是钝化GaAs(100)表面一种非常有效的技术手段。  相似文献   

18.
于晶杰  肖志国  宁桂玲 《发光学报》2013,34(12):1561-1566
采用高温固相法合成了荧光体Ba10(PO44(SiO42:Ce3+和Ba10(PO44(SiO42:Eu2+,研究了两种荧光体的光谱特性。结果表明,两者都呈现较强的宽带激发特征。根据同种基质中Eu2+和Ce3+两种离子光谱特征的相关性,通过测得的Ba10(PO42(SiO42基质中Ce3+的光谱数据估算了Ba10(PO42(SiO42:Eu2+中Eu2+的斯托克斯位移(ΔS)和激发能量,估算结果与Ba10(PO42(SiO42:Eu2+样品的光谱分析结果十分吻合。Ba10(PO42(SiO42:Eu2+可以同时被紫光和蓝光激发,发出偏白的绿光,可用作白光LED的荧光粉。  相似文献   

19.
NaZnLa(PO4)2中Ce3+和Tb3+的发光   总被引:2,自引:0,他引:2       下载免费PDF全文
采用高温固相反应合成了NaZnLa(PO4)2中掺杂Ce3+、Tb3+的荧光体,对其晶体结构、发光行为进行了研究,并尝试对NaZnLa(PO4)2:Ce,Tb荧光体进行调制。NaZnLa(PO4)2是LaPO4的同构物,为单斜晶系独居石结构,从XRD谱数据得到NaZnLa(PO4)2基质的晶胞参数为a=0.6823nm,b=0.7045nm,c=0.6497nm,β=1039°,v=0.303nm3,其晶胞参数与单斜LaPO4的晶胞参数相似。在NaZnLa(PO4)2:Ce,Tb荧光体中,Ce3+对Tb3+有良好的敏化作用,掺杂适量的BO33-、Al3+、Dy3+,可以增强发光亮度。  相似文献   

20.
New Pb based layered superconducting cuprates (Pb0.5Cd0.5)(Sr0.9R0.1)2(R′0.7Ce0.3)2Cu2Oy with (R,R′) = (Eu,Gd), (Eu,Dy) and (Nd,Gd), have been successfully synthesized. The structure of (Pb,Cd)(Sr,Eu)2(Gd,Ce)2Cu2Oy is determined using XRD data. The X-ray powder diffraction pattern can be indexed by the tetragonal structure with lattice parameters a = 3.8250 Å, C = 29.2235 Å and a space group of I4/mmm. The effects of synthesis conditions on (Pb,Cd)(Sr,Eu)2(Gd,Ce)2Cu2Oy are studied and a Tc(onset) of 26 K is obtained by resistance measurements. It is isostructural to the superconductor (Pb,Cu)(Sr,Eu)2(Eu,Ce)2Cu2Oy.  相似文献   

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