119Sn and151Eu Mössbauer study of EuBa2(Cu1-xSnx)3O7-y perovskites

Eu and Sn Mössbauer spectroscopy was used to study EuBa₂(Cu_1-xSn_x)₃O_7-y metallic oxides. The spectra are characteristic for Eu^III and Sn^IV states in all cases. The existence of at least two different Sn states was determined by decomposition of the Sn Mössbauer spectra. These Sn sites can be associated with nonequivalent Cu sites replaced by Sn atoms in the perovskite type lattice. Anomalous changes were observed in the isomer shifts and area fractions in the spectra measured at room temperature and at 77 K. It can be interpreted assuming low temperature phase transformation and phonon softening. Time dependent changes were found in the Sn spectra recorded at 77 K in the case of highest Sn concentration. The observed changes are consistent with a transitional stage of the low temperature phase transformation.     

Gradient doping simulation of perovskite solar cells with CH3NH3Sn1−xPbxI3 as the absorber layer

In this study, we built a perovskite solar cells(PSCs) model with a Au/CuSCN/CH₃NH₃Sn_1−xPb_xI₃/TiO₂/FTO glass structure using the SCAPS program and use polynomial fitting to obtain the relationship between the conduction/valence bands of CH₃NH₃Sn_1−xPb_xI₃ and the x value, which is more complex and accurate than that in any previous research. The influences of thickness, electron and hole mobilities, relative permittivity, effective conduction band density, effective valence band density, and the value of x on the solar cell performance are analyzed. Furthermore, we simulate the situation where the doping concentration changes with the absorption layer depth of the device and a special bandgap is formed. The power conversion efficiency of the device improves from 19.96% to 20.52%, with an open-circuit voltage of 0.776 V, a short-circuit current of 33.79 mA/cm², and a filling factor of 77.39% when double gradient doping is performed. The application value of gradient doping in the device absorption layer is obtained.     

第一原理研究Sn(O1-xNx)2材料的光电磁性质

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(O_1-xN_x)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.     

Enhanced Conductivity and High Thermal Stability of W-Doped SnO<Subscript>2</Subscript> Based on First-Principle Calculations

Tungsten (W)-doped SnO₂ is investigated by first-principle calculations, with a view to understand the effect of doping on the lattice structure, thermal stability, conductivity, and optical transparency. Due to the slight difference in ionic radius as well as high thermal and chemical compatibility between the native element and the heterogeneous dopant, the doped system changes a little with different deviations in the lattice constant from Vegard’s law, and good thermal stability is observed as the doping level reaches x = 0.125 in Sn_1-x W _x O₂ compounds. Nevertheless, the large disparities in electron configuration and electronegativity between W and Sn atoms will dramatically modify the electronic structure and charge distribution of W-doped SnO₂, leading to a remarkable enhancement of conductivity, electron excitation in the low energy region, and the consequent optical properties, while the visible transparency of Sn_1-x W _x O₂ is still preserved. Particularly, it is found that the optimal photoelectric properties of W-doped SnO₂ may be achieved at x = 0.03. These observations are consistent with the experimental results available on the structural, thermal, electronic, and optical properties of Sn_1-x W _x O₂, thus presenting a practical way of tailoring the physical behaviors of SnO₂ through the doping technique.     

First-principle calculations of structural,electronic and magnetic investigations of Mn2RuGe1-xSnx quaternary Heusler alloys

First-principles calculations were used to calculate the structural, electronic and half-metallic ferromagnetism of Mn₂RuGe_1-xSn_x (x?=?0, 0.25, 0.50, 0.75, 1) Heusler alloys. The Hg₂CuTi-type structure is found to be energetic more than Cu₂MnAl-type structure for both Mn₂RuGe and Mn₂RuSn compounds. The calculated lattice constants for Mn₂RuGe and Mn₂RuSn are 5.91?Å and 6.17?Å, respectively. The electronic band structures and density of states of Mn₂RuGe show a half metallic character with total magnetic moments, 2 μ_B per formula unit that are in good agreement with Slater-Pauling rule with indirect band gap, 0.31?eV along the direction Γ –X. It is observed that the total magnetic moment per cell increases as Sn concentration increases in the Heusler alloys.     

Quasi-particle spectra of perovskites: Enhanced Coulomb correlations at surfaces

Photoemission spectra of the perovskites Ca_xSr_1-xVO₃, Ca_xLa_1-xVO₃, and SrRuO₃ indicate that Coulomb correlations are more pronounced at the surface than in the bulk. To investigate this effect we use the dynamical mean field theory combined with the Quantum Monte Carlo technique and evaluate the multi-orbital self-energy. These systems exhibit different degrees of band filling and range from metallic to insulating. The key input in the calculations is the layer dependent local density of states which we obtain from a tight-binding approach for semi-infinite cubic systems. As a result of the planar character of the perovskite t_2g bands near the Fermi level, the reduced coordination number of surface atoms gives rise to a significant narrowing of the surface density of those subbands which hybridize preferentially in planes normal to the surface. Although the total band width coincides with the one in the bulk, the effective band narrowing at the surface leads to stronger correlation features in the quasi-particle spectra. In particular, the weight of the quasi-particle peak near E_F is reduced and the amplitude of the lower and upper Hubbard bands is enhanced, in agreement with experiments.     

Sn1−xBixO2 and Sn1−xTaxO2 (0≤x≤0.75): A first-principles study

The structural, elastic, electronic and optical (x=0) properties of doped Sn_1−xBi_xO₂ and Sn_1−xTa_xO₂ (0≤x≤0.75) are studied using the first-principles pseudopotential plane-wave method within the local density approximation. The independent elastic constants C_ij and other elastic parameters of these compounds have been calculated for the first time. The mechanical stability of the compounds with different doping concentrations has also been studied. The electronic band structure and density of states are calculated and the effect of doping on these properties is also analyzed. It is seen that the band gap of the undoped compound narrowed with dopant concentration, which disappeared for x=0.26 for Bi doping and 0.36 for Ta doping. The materials thus become conductive oxides through the change in the electronic properties of the compound for x≤0.75, which may be useful for potential application. The calculated optical properties, e.g. dielectric function, refractive index, absorption spectrum, loss-function, reflectivity and conductivity of the undoped SnO₂ in two polarization directions are compared with both previous calculations and measurements.     

Mn掺杂对BaSn1-xMnxO3体系结构、光学和磁学性质的影响

利用传统的固相反应法制备了BaSn1-xMnxO3(x=0,0.05,0.10和0.13)多晶样品,系统研究了不同Mn掺杂量对BaSnO3样品的结构、光学及磁学性质的影响.通过X射线衍射分析表明此掺杂化合物形成了具有钙钛矿结构的单相,在掺杂范围内没有观察到第二相出现.漫反射光谱测试分析发现随着Mn掺杂浓度的增加,其光学吸收边红移并逐渐平缓化,拉曼光谱测试表明拉曼振动模式也发生了变化,进一步证明Mn离子取代了Sn位.磁场下的光致发光谱测试表明样品在近红外区的发光可能与Sn离子有关.磁学测量则显示样品在低温具有一定铁磁性,其来源可用F心交换机制来解释.     

Bi2Sr2CaCu2-xSnxO8+δ系列 超导体的XRD和XPS研究

实验研究了Bi₂Sr₂CaCu_2-xSn_xO_8+δ 的X射线衍射(XRD)和光电子能谱(XPS).实验发现随着掺杂(Sn)量的增加,晶格参数a 和c都有所变化,O1s和Cu2p芯能级谱也发生了变化.实验结果表明： 在低掺杂量时,Sn主要 呈二价态;而在高掺杂浓度时呈四价态;掺Sn对超导电性的影响与其他元素的掺杂不同.这 些实验结果支持化学环境在高温超导样品的电子结构中起着重要作用的结论. 关键词： Bi系超导体 掺杂 X射线衍射 光电子能谱     

掺杂半导体β-FeSi2电子结构及几何结构第一性原理研究

采用基于第一性原理的密度泛函理论全势线性缀加平面波法，使用广义梯度近似处理交换相关势能，首先计算了β-FeSi₂的电子结构及其各元素各亚层电子的能态密度，β-FeSi₂的电子能态密度主要由Fe的d层电子和Si的p层电子的能态密度确定；其次通过计算不同掺杂系统的总能量确定了掺杂原子在β-FeSi₂中的置换位置，在β-FeSi₂中，Co置换Fe_Ⅱ位置的Fe原子，Al置换Si_Ⅰ位置的Si原子，这种择位置换与现有的计算结果完全一致；最后计算了Fe_1-xCo_xSi₂和Fe(Si_1-xAl_x)₂的电子结构，对它们的电子结构特征进行了分析，并探讨了电子结构对其热电性能(塞贝克系数、电传输及热传输性能)的影响. 关键词： 第一性原理 电子结构 热电性能 2')" href="#">FeSi₂     

高掺杂Sn对Y-Ba-Cu-O体系结构和性质的影响

通过对高掺杂Sn的YBa₂Cu_3-xSn_xO_7-y体系的穆斯堡尔谱测量,确定了掺杂的Sn全部以Sn⁴⁺离子形式存在,多数占据Ba,Y,Cu(2),少量占据Cu(1)位置,Sn含量x不同,其在各个位置上的占有比例也不同,超导电性测量表明,该系列样品T_c大都在77K以上,Cu(2)和Y位上的金属离子被替代对超导温度T_c影响不大,为Cu-O面不是超导的主要原因 关键词：     

The influence of localized states on the optical absorption and carrier transport properties of acylamino hybrid perovskites with tunable electronic structures

Organic-inorganic hybrid perovskite solar cells have excellent optoelectronic properties, but their low thermal and chemical stabilities limit their commercial applications. In this paper, a new type of organic-inorganic hybrid perovskite is proposed. Malondiamide (MA,CH₂(CONH₂)₂) and propionamide (PA, CH₃CH₂CONH₂) were used as organic layers, with Pb-I octahedral inorganic layers to form quasi three-dimensional (3D) perovskites. The crystal structure, stability, electronic structure, and optical properties of MAPbI₄ and PAPbI₄ perovskites were investigated, and the results showed that there were localized states that corresponded to the number of acyl groups in the two perovskites. Energy band calculations showed that the localized states of the two perovskites rose above the bottom of the conduction band. This can be used to regulate the band gap of the two perovskites, which affects the electronic properties and optical absorption characteristics of the two perovskites. Compared with PAPbI₄, MAPbI₄ has a lower formation energy, lower band gap, lower effective mass of electrons and holes, wider energy range, and larger absorption coefficient, which indicates that MAPbI₄ is more suitable for use in solar cells. This study provides guidance for obtaining efficient and stable photovoltaic materials.     

Inverted structure perovskite solar cells: A theoretical study

We analysed perovskite CH₃NH₃PbI_3-xCl_x inverted planer structure solar cell with nickel oxide (NiO) and spiro-MeOTAD as hole conductors. This structure is free from electron transport layer. The thickness is optimized for NiO and spiro-MeOTAD hole conducting materials and the devices do not exhibit any significant variation for both hole transport materials. The back metal contact work function is varied for NiO hole conductor and observed that Ni and Co metals may be suitable back contacts for efficient carrier dynamics. The solar photovoltaic response showed a linear decrease in efficiency with increasing temperature. The electron affinity and band gap of transparent conducting oxide and NiO layers are varied to understand their impact on conduction and valence band offsets. A range of suitable band gap and electron affinity values are found essential for efficient device performance.     

Electronic structure of Rh, Pt, In, and Sn in the mixed-valence systems Eu(Rh1−x Ptx)2 and U(In1−x Snx)3

The electronic structure of Rh, Pt, In, and Sn in the mixed-valence systems Eu(Rh_1−x Pt_x)₂ and U(In_1−x Sn_x)₃ has been studied by the x-ray K line-shift method. It has been found that the occupation of the Rh 4d-shell in Eu(Rh_1−x Pt_x)₂ is higher than that in the metal, and that it grows with decreasing Eu valence (i.e., with increasing 4f-shell occupation). The electronic structure of Pt, In, and Sn in Eu(Rh_1−x Pt_x)₂ and U(In_1−x Sn_x)₃ does not depend on the Eu and U valence and is practically the same as in the metals. These features in the electronic structure of Rh, Pt, In, and Sn in Eu(Rh_1−x Pt_x)₂ and U(In_1−x Sn_x)₃ suggest that the electron released in the f ⁿ → f ⁿ −1+e transitions, rather than transferring to the common conduction band, remains localized at the Eu and U atoms. Fiz. Tverd. Tela (St. Petersburg) 41, 1529–1531 (September 1999)     

Elastic constants and thermodynamic properties of Mg2SixSn1-x from first-principles calculations

<正>This paper stuides the elastic constants and some thermodynamic properties of Mg₂Si_xSn_n-1（x=0,0.25,0.5, 0.75,1） compounds by first-principles total energy calculations using the pseudo-potential plane-waves approach based on density functional theory,within the generalized gradient approximation for the exchange and correlation potential. The elastic constants of Mg₂Si_xSn_n-1 were calculated.It shows that,at 273 K,the elastic constants of Mg₂Si and Mg₂Sn are well consistent with previous experimental data.The isotropy decreases with increasing Sn content.The dependences of the elastic constants,the bulk modulus,the shear modulus and the Debye temperatures of Mg₂Si and Mg₂Si_0.5Sn_0.5 on pressure were discussed.Through the quasi-harmonic Debye model,in which phononic effects were considered,the specific heat capacities of Mg₂Si_xSn_1-x at constant volume and constant pressure were calculated.The calculated specific heat capacities are well consistent with the previous experimental data.     

MAPbI3-xBrx钙钛矿薄膜中溴梯度对界面电荷转移的促进作用

混合卤素钙钛矿由于具有优异的光物理性质成为了光电子领域应用中的明星材料. 因此,钙钛矿材料中光生载流子动力学的探究和调控对于进一步提升材料的性能具有重要意义. 本文通过表面离子交换法制备了具有溴梯度的MAPbI_3-xBr_x钙钛矿薄膜,并对其内部载流子传输及界面电荷转移动力学过程进行了系统的研究. 在MAPbI_3-xBr_x薄膜中,溴离子梯度分布所导致的能带梯度能有效促进光生空穴在薄膜内部的传输过程及在界面的提取过程. 同时,由于卤素离子交换的后处理方法对薄膜表面起到了修饰作用,薄膜界面处的本征电子转移速率也得到了显著的提升. 研究表明,在通过表面后处理方法制备的混合卤素钙钛矿薄膜中,有可能同时实现界面电子和空穴转移速率的提升,这对于进一步提升钙钛矿太阳能电池的能量转换效率具有一定的启发作用.     

Surfactant-mediated growth of Si1-xSnx layers by molecular-beam epitaxy

1-x Sn_x (0.01≤x≤0.04) layers on Si(001) and relaxed Si-Ge substrates. The Si_1-xSn_x layers were investigated using Rutherford backscattering spectrometry, atomic force microscopy, transmission electron microscopy and preferential-etching experiments. The investigation of surfactant-mediated growth of epitaxial Si_1-xSn_x was motivated by a possible use of relatively higher growth temperatures without relaxation by surface precipitation. It is demonstrated that higher growth temperatures are attainable when Bi is used as surfactant if the surface-segregated Sn layer is relatively small, equivalent to Si_1-xSn_x layers of low strain. The increase in growth temperature leads to a significant improvement in the crystalline quality of these Si_1-xSn_x layers. Received: 4 December 1998/Accepted: 9 December 1998     

The laser-irradiated transformation of intrinsic and impurity defects in narrow-gap Pb1 − xSnxTe

Changes in the electrical and optical properties of the narrow-gap solid solution Pb_{1 − x}Sn_xTe (0 ⩽x⩽ 0.20) after IR laser radiation treatment were investigated. The considerable reduction (by a factor of ~10²) of hole concentration and a gain in hole mobility was established. Transformation of the EPR spectra of Mn doped PbTe was also observed.The observed changes in the properties of Pb_{1 − x}Sn_xTe single crystals are connected with the transformation of the intrinsic and impurity defect states of Pb_{1 − x}Sn_xTe and with the drop in the microinclusions enriched with metal components of Pb_{1 − x}Sn_xTe or metal impurities. The resulting thermodiffusion of the metallic atoms to the electrically active vacancies of Pb(Sn) in the Pb_{1 − x}Sn_xTe lattice explains the reduction of hole concentration and gain in mobility.