A first-principles study of ferromagnetism in Pd-doped ZnO

The electronic structures and magnetic properties of Pd-doped ZnO have been studied by the full-potential linear augmented plane wave (FLAPW) method using the generalized gradient approximation (GGA). We find that Pd-doped ZnO becomes 100% spin polarized when Pd substitutes for Zn in the 2×2×2 ZnO supercell. The supercell magnetic moment reaches 2.0μ_B. Long-range ferromagnetic (FM) coupling is obtained with all Pd dopant configurations, and a Curie temperature as high as 860 K is predicted for the ground-state configuration. The hybridized Pd(4d)-O(2p)-Zn(4d)-O(2p)-Pd(4d) chain formed through p-d-like coupling is responsible for the long-range room-temperature FM coupling. We discuss the effect of O vacancies or Zn vacancies on the magnetism as well.     

Magnetic properties in zinc-blende CdS induced by Cd vacancies

The magnetic property induced by neutral Cd and S vacancies in CdS bulk and thin film are investigated, using first principles simulation. For bulk CdS, the magnetism originates from Cd, instead of S, vacancies. The ferromagnetism with a Curie temperature above room temperature can be expected. For CdS thin film, both Cd and S vacancies does not yield any magnetism at the (111) surface, while local magnetic moments at the outermost S plane of the (001) surface is ascribed to the surface effect. The ferromagnetism at S-terminated (001) surface can account for the experimental observation.     

Pt掺杂CdS光学性质的第一性原理研究

基于密度泛函理论的第一性原理平面波超软赝势方法,运用Castep计算分析了Pt元素掺杂CdS结构,对本征CdS和掺杂晶体的能带结构、态密度以及光学性质进行了分析对比, 由掺杂前后的结果分析发现：Pt掺杂闪锌矿相CdS产生了新的能带,带隙明显缩小;CdS的吸收边产生红移,禁带宽度变窄,在可见光区具有较大吸收系数,提高了可见光的利用率,表现出较好的可见光光催化活性。     

Pt掺杂CdS光学性质的第一性原理研究

基于密度泛函理论的第一性原理平面波超软赝势方法,运用Castep计算分析了Pt元素掺杂CdS结构,对本征CdS和掺杂晶体的能带结构、态密度以及光学性质进行了分析对比, 由掺杂前后的结果分析发现：Pt掺杂闪锌矿相CdS产生了新的能带,带隙明显缩小;CdS的吸收边产生红移,禁带宽度变窄,在可见光区具有较大吸收系数,提高了可见光的利用率,表现出较好的可见光光催化活性。     

Comparative study on structural and optical properties of CdS films fabricated by three different low-cost techniques

Highly crystalline and transparent cadmium sulphide films were fabricated at relatively low temperature by employing an inexpensive, simplified spray technique using perfume atomizer (generally used for cosmetics). The structural, surface morphological and optical properties of the films were studied and compared with that prepared by conventional spray pyrolysis using air as carrier gas and chemical bath deposition. The films deposited by the simplified spray have preferred orientation along (1 0 1) plane. The lattice parameters were calculated as a = 4.138 Å and c = 6.718 Å which are well agreed with that obtained from the other two techniques and also with the standard data. The optical transmittance in the visible range and the optical band gap were found as 85% and 2.43 eV, respectively. The structural and optical properties of the films fabricated by the simplified spray are found to be desirable for opto-electronic applications.     

纳米CdS/碳纳米管复合材料的光电特性

基于CdS良好的光学性质和单壁碳纳米管(SWCNT)优异的电子学性质, 制备了纳米CdS/SWCNT复合材料和纳米CdS/聚乙烯亚胺(PEI)功能化SWCNT复合材料, 并利用日光灯光源模拟太阳光研究了它们的光电性质. 结果表明, 纳米CdS/SWCNT复合材料呈现显著的负光电导现象, 而纳米CdS/PEI-SWCNT复合材料呈现强烈的正光电导现象. 用电子转移理论对这一结果进行了解释. 两样品在大角度弯折的情况下, 光电性质均基本没有变化. 因此, 纳米CdS/碳纳米管复合材料在光电领域, 尤其是新兴的柔性光电子学领域有着良好的应用前景. 关键词： 碳纳米管 CdS 光电材料 复合材料     

Effect of pyridine as a ligand in precursor on morphology of CdS nanoparticles

[Cd(thqdtc)₂], [Cd(thqdtc)₂(py)] and [Cd(thqdtc)₂(2,2′-bipy)] (where thqdtc = 1,2,3,4-tetrahydroquinolinecarbodithioate; py = pyridine; 2,2′-bipy = 2,2′-bipyridine) have been found to be effective single source precursors for the preparation of diethylenetriamine capped CdS nanoparticles via solvothermal method. Flower-like and rod-like CdS nanoparticles were prepared at a relatively low temperature by thermolysis of the precursors using chelating solvent diethylenetriamine. Use of [Cd(thqdtc)₂] and [Cd(thqdtc)₂(2,2′-bipy)] afforded rod-shaped nanoparticles and flower-like nanoparticles obtained from [Cd(thqdtc)₂(py)]. UV–Visible spectroscopy established pronounced quantum confinement effect. X-ray diffraction (XRD) analysis revealed hexagonal crystal phase for so obtained CdS nanoparticles. The nanoparticles were also characterized by transmission electron microscopy (TEM) and fluorescence spectroscopy.     

Preparation of chemically deposited thin films of CdS/PbS solar cell

The present paper reports the preparation of a solar cell which has a cross-sectional scheme: ITO/CdS/PbS, containing a commercially transparent conductive ITO; chemically deposited n-type CdS (340 nm) and absorbed layer of p-type PbS (1400 nm). The structural and optical properties of the constituent films are presented. X-ray diffraction showed that all of the thin films are polycrystalline. Using scanning electron microscopy, the present study revealed that the films have uniform surface morphology over the substrate. The solar cell was characterized by determining the open circuit voltage, short-circuit current density, and J–V under 40 mW/cm² solar radiation. The efficiency of the solar cells was 1.35%, which is much higher (0.041, 0.5 and 0.1–0.4%) and slightly smaller (1.65%) than some solar cells reported in the literature.     

Nb含量对FeSiBCuNb系铁基纳米晶合金结构和磁学性能的影响

为模拟Nb含量对FeSiBCuNb系铁基纳米晶合金结构和磁学性能的影响,采用Amorphous模块构建了Fe_88-xSi₉B₂CuNb_x(x=1,3,5,7)的硬球密剁模型,通过分子动力学方法进行弛豫,淬火以及退火处理,得到了Fe_88-xSi₉B₂CuNb_x(x=1,3,5,7)铁基纳米晶合金结构.基于第一性原理的计算方法,分析了不同Nb含量的铁基纳米晶合金的晶体结构和磁学性能.结果表明:随着Nb含量的增加,体系的晶格常数和体积都有所增大,导电性减小,磁矩不断减小,并且Fe的3d轨道是体系磁矩的主要贡献者,Nb元素对体系非晶化的形成有一定的作用.     

掺杂CdS纳米粒子聚合物的光折变效应研究

研究了掺杂CdS纳米粒子的有机聚合物体系的光折变效应,体系中以CdS纳米粒子为光敏剂,聚乙烯咔唑(PVK)为载流子输运剂,4-(4-硝基苯偶氮)苯胺染料(DO3)为非线性生色团,9-乙基咔唑(ECZ)为增塑剂。反胶束法合成的CdS胶束颗粒采用紫外可见吸收光谱和透射电子显微镜(TEM)表征,结果表明,具有纳米尺寸和量子限制效应。研究了PVK-CdS薄膜的光电导特性,实验结果表明,CdS纳米粒子与PVK之间的电荷转移可以有效的提高PVK的光电导率。双光束耦合实验证明了该体系的光折变特性,在无外加电场下,获得二波耦合增益系数78.4 cm-1,分析表明聚合物薄膜具有强的光致取向增强效应;样品在两相干光束作用下,可建立折射率光栅,其衍射效率达到4.4%。     

分子基磁体Cr[N(CN)2]2电子结构和半金属性的第一性原理研究

基于第一性原理方法结合广义梯度近似,研究了分子基磁体Cr[N(CN)₂]₂的电子结构和半金属性. 对总能量,自旋极化的能带结构,态密度以及自旋磁矩的计算表明该分子磁体为半金属铁磁体．每个分子的总磁矩为2.00μB,其中Cr²⁺对分子磁矩的贡献较大,而配位体上的碳原子和氮原子的贡献相对较小．讨论了当晶格常数发生小幅变化时材料半金属性的变化.     

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求出均匀外电场作用下三层球状纳米系统电子的能量和波函数，讨论了外电场和样品线度对斯塔克能级移动的影响. 关键词： CdS/HgS/CdS球状纳米系统 斯塔克效应 能量和波函数     

Trap induced slow photoresponse of single CdS nanoribbons

Wurtzite CdS nanoribbons are prepared by using a simple thermal evaporation method. Electron microscopy shows that the ribbons are smooth in surface and uniform in size. Besides the intrinsic emission, the photoluminescence spectrum of a CdS nanoribbon shows a peak at about 580 nm, which may arise from the defect- and the trap- related transitions. The photoresponse of single CdS nanoribbons is researched. When these nanoribbons are exposed to a laser with a wavelength of 400 nm, their conductivity is enhanced greatly. The conductivity of CdS nanoribbons cannot be restored to a value without any illumination even at 5 minutes after the illumination. A model is proposed to explain this phenomenon, which may be due to a slow photoresponse induced by the trap.     

CdS/HgS/CdS球状纳米系统高能级斯塔克线度效应

研究了在层间作用和电场作用下球状纳米系统的电子能量和波函数.以CdS/HgS/CdS球状纳米系统为例,讨论了层间作用、电场和样品线度对高能级斯塔克效应以及谱线频率和强度的影响.结果表明：CdS/HgS/CdS球状纳米系统在外电场作用下发生斯塔克效应的能级分裂规律与氢原子类似,但能级位移量不同.谱线频移与电场强度的平方成正比,多数谱线的频移随线度增大而减小,少数谱线的频移则相反;而层间作用引起谱线的频移随线度增大而减小.除少数谱线外,多数谱线的相对强度随线度增大而减小,层间作用不会改变相对强度随线度的变化趋 关键词： CdS/HgS/CdS球状纳米系统 斯塔克效应 谱线频率 谱线强度     

Magnetic properties of Ni/NiO nanocomposites synthesized by one step solution combustion method

Ni/NiO nanocomposites were synthesized using solution combustion method and characterized with X-ray diffraction (XRD), transmission electron microscopy (TEM), selected area electron diffraction (SAED), scanning electron microscopy (SEM), energy dispersive X-ray spectroscopy (EDAX) and carbon, hydrogen, nitrogen (CHN) analyser. The Ni or NiO content in Ni/NiO nanocomposites vary with the quantity of HNO₃ used for the synthesis. Magnetic coercivity (H_c) of Ni/NiO nanocomposites is found to be 413 Oe which can be used in magnetic applications. A feeble exchange bias of 7 Oe is seen from the NiO rich Ni/NiO.     

First-principles study of electronic structure and ferromagnetism in Ti-doped ZnO

We perform first-principles spin polarized calculations of the electronic structure of Ti-doped in ZnO. Ferromagnetism in Ti-doped ZnO is identified, which is in agreement with recent experimental and calculated results. A net magnetic moment of 0.715μ_B is found per Ti. At a Ti concentration of 12.5%, total energy calculations show that the ferromagnetic state is 68 meV lower than the antiferromagnetic state. The electronic states near Fermi energy are dominated by strong hybridization between O 2p and Ti 3d, which is just the origin of impurity band in Ti-doped ZnO and also implies that the Ti-O bond is quite covalent instead of purely ionic. Since there is no magnetic element in this compound, Ti-doped ZnO appears to be an unambiguous dilute magnetic semiconductor.     

Intrinsic magnetism induced by vacancy in GaN

We performed total energy electronic-structure calculations based on DFT that clarify the intrinsic magnetism of undoped GaN. The magnetism is due to Ga, instead of N, vacancies. The origin of magnetism arises from the unpaired 2p electrons of N surrounding Ga vacancy. At a vacancy concentration of 5.6%, the ferromagnetic state is 181 meV lower than the antiferromagnetic state. Our findings are helpful to gain a more novel understanding of structural and spin properties of Ga vacancy in wurtzite GaN and also provide a possible way to generate magnetic GaN by introducing Ga vacancies instead of doping with transition-metal atoms.     

High pressure polymorph of CdS predicted by first principles

Ab initio phonon calculations on CdS are performed to probe the high pressure structural behaviors. We predicted an unstable transverse acoustic (TA) mode for NaCl-CdS (B1) and a phase transition of B1→Pmmn driven by this soft mode is thus identified, excluding probable high pressure Cmcm phase. Furthermore, a softening TA phonon mode at the zone boundary M point of CsCl-CdS (B2) is predicted, which results in the phase transition from Pmmn to tetrahedral P4/nmm (B10). Enthalpy calculation reveals that Pmmn phase becomes energetically more favorable than the B1 phase over 51.2 GPa, and B10 phase is stable in a pressure range of 80.3-85.5 GPa, above which B10 phase will decompose into Cd and S.     

Weak ferromagnetism of LiMnPO4

Structural and magnetic properties of the novel materials for lithium batteries LiFePO₄ and LiMnPO₄ were studied by X-ray diffraction, SQUID magnetometry and EPR spectroscopy. LiMnPO₄ has an olivine-type structure with a Mn-ion square lattice in the b-c plane. The occupation factors for Li and those oxygen atoms, which bridge Mn ions in the b-c plane showed noticeable deviation from the stoichiometry. In addition, the oxygen atoms, which are in the same layer as Li ions, exhibit a remarkable mean-square displacement in LiMnPO₄ but not in LiFePO₄. The olivine structure suggests quasi-two-dimensional (quasi-2D) antiferromagnetic structure of Mn(II) ions (S=5/2) with sizable interlayer exchange interactions. Magnetization measurements clearly revealed a transition to a weak ferromagnetic state below T_N=45 K. On the other hand we find that LiFePO₄ orders antiferromagnetically below 50 K. The difference in the magnetic properties of LiMnPO₄ and LiFePO₄ reflect the differences in the electronic states between these two compounds and may be very important for the electrochemical inactivity of LiMnPO₄. EPR measurements also suggest that at temperatures above T_N the low-energy magnetic excitations in LiMnPO₄ are characteristic for the quasi-2D magnetic structure with the soliton excitation energy E_S=139 K.     

Possible room-temperature ferromagnetism in SnO2 nanocrystalline powders with nonmagnetic K doping

Sn_1 − xK_xO₂ nanocrystalline powders were synthesized by the sol-gel method. The room-temperature ferromagnetism was observed in K-doped samples, and the saturation magnetization increases with the K concentration. It indicates the ferromagnetism induced by holes injecting is possible. First-principles calculations were employed to analyze the effect of defects on the structural and magnetic properties. Taking into account the structural and valence state characterization, the inhomogeneous distribution of dopants and the holes compensation effect of K and H interstitials in crystal were thought to play important roles in reducing the magnetic moments in samples.