疏水载流子传输层上制备高效钙钛矿太阳电池的锚固策略

几种常用的导电聚合物(如PTAA(聚三芳基胺))具有优良的光电特性,因此适合用作钙钛矿太阳电池中的空穴传输材料来提升器件性能.然而,这些材料的疏水特性导致难以形成致密且高质量的钙钛矿薄膜.此外,即使通过一些方法实现载流子传输层与钙钛矿膜之间的接触,但界面处也会存在严重的载流子复合.同时,这样制备出的粗糙钙钛矿薄膜会导致后续沉积在钙钛矿薄膜上的电子传输层的非均匀覆盖.因此,在疏水载流子传输层上实现良好钙钛矿薄膜沉积以获得优良器件性能仍然具有很大挑战性.在本研究中,利用PbI2进行锚固工程被证明是一种简便、绿色且有效的方法,可有效解决疏水载流子传输层浸润性问题.通过本方法,钙钛矿薄膜质量和器件性能得到了显著提高,并获得了效率高达19.53;的器件.同时,本方法也普遍适用于其他疏水的载流子传输层,进而制备优异的钙钛矿薄膜,这为高性能钙钛矿太阳电池的发展提供了一种可行策略.     

铅基卤化物钙钛矿太阳电池的模拟研究

多元硫化物Cd_0.5Zn_0.5S和氧化亚铜Cu₂O载流子迁移率较大,且其制作工艺相对于传统的电子传输层和空穴传输层更为简单,因此这两种材料在钙钛矿太阳电池中具有很好的应用潜力。本文利用SCAPS-1D软件对以Cu₂O和Cd_0.5Zn_0.5S为传输层、以铅基卤化物钙钛矿为吸收层的太阳电池进行模拟,主要研究了该器件的材料厚度、掺杂浓度、禁带宽度等因素对太阳电池性能的影响。结果表明:当光吸收层(CH₃NH₃PbI₃)厚度开始增大时电池性能逐渐提高,但是增大到一定厚度时,电池性能下降,光吸收层的最佳厚度为400 nm;当光吸收层的缺陷态密度小于1.0×10¹⁴ cm^-3时,缺陷态密度对电池性能的影响比较小;此外,铅基卤化物钙钛矿的禁带宽度对电池性能有重要影响,最佳禁带宽度为1.5 eV左右。通过模拟,得到了优化后的性能参数为:开路电压为1.010 V,短路电流密度为31.30 mA/cm²,填充因子为80.01%,电池转换效率为25.20%。因此,Cu₂O/CH₃ NH₃PbI₃/Cd_0.5Zn_0.5S钙钛矿太阳电池是一种很有发展潜力的光伏器件。     

钙钛矿太阳电池外量子效率模拟与优化

使用拟合(FAPbI3)1-x(MAPbBr3)x钙钛矿太阳电池器件每层材料的透射、反射曲线的方式获取材料真实光学常数以进行外量子效率(External Quantum Efficiency,EQE)模拟,所得结果与实际测得EQE曲线相比误差低于1;.由此分析了器件中各层薄膜材料的光学损失并针对器件中透明导电电极、电子传输层以及钙钛矿吸收层进行厚度优化,掌握了透明电极、电子传输层和钙钛矿吸收层对器件性能的影响规律.该模拟研究可有效减少实验量,为快速获得高性能器件提供了一定的指导.     

基于硫氰酸亚铜的n-i-p型钙钛矿太阳电池界面能级匹配及稳定性的初步研究

宽带隙的无机空穴传输材料硫氰酸亚铜(CuSCN)具有低成本、高载流子迁移率、良好的稳定性,以及优异的光透过性等优点,是一种非常有潜力的空穴传输层材料.但是目前基于CuSCN空穴传输层的n-i-p型钙钛矿太阳电池(PSCs)的光电转换效率(PCE)比基于spiro-OMeTAD的电池效率低很多,其主要原因为电池的开路电压较低.本研究团队发现钙钛矿吸收层带隙对基于CuSCN的电池开路电压有较大的影响,本文分别制备了基于带隙为1.55 eV,1.60 eV以及1.65 eV的钙钛矿太阳电池,其中基于CuSCN的器件的效率分别为12.8;,14.4;,10.7;(基于spiro-OMeTAD的钙钛矿太阳电池效率分别为20.8;,19.1;和17.5;).通过研究发现1.60 eV带隙的钙钛矿能够与CuSCN空穴传输层(HTL)之间形成较好的界面能级匹配,获得最高的效率,电池的开路电压能够达到1.06 V,电池PCE为14.4;.更重要的是在相对湿度(RH)30;～40;的空气中,未封装的基于CuSCN HTL钙钛矿太阳电池经过120℃处理1 h后仍能够保持原来性能的92.4;,而基于spiro-OMeTAD HTL钙钛矿太阳电池只能保持原来性能的49.7;.这表明基于CuSCN的n-i-p型钙钛矿太阳电池具有良好的热稳定性,是制备稳定钙钛矿太阳电池的理想空穴传输材料之一.     

原子层沉积二氧化钛薄膜对钙钛矿太阳电池性能的影响

电子传输层是钙钛矿太阳电池的重要组成部分.采用原子层沉积的方法制备二氧化钛薄膜,并将其作为电子传输层制备了平面钙钛矿太阳电池.系统研究了二氧化钛薄膜厚度和退火温度对钙钛矿太阳电池性能的影响.研究结果表明,TiO2的沉积速率约为0.41 ?/cycle,13 nm左右的二氧化钛薄膜能够获得较好的电池性能;后期退火改善了TiO2薄膜的光学和电学性能,但是退火产生的微小裂纹限制了电池的性能,因此,选择90 ℃退火条件下制 备的二氧化钛.最终利用原子层沉积制备的TiO2得到了17.1;的电池效率.     

CsGeI3空穴传输层平面异质结钙钛矿太阳电池的模拟优化

采用AFORS-HET软件对CsGeI3空穴传输层(Hole Transport Material, HTM)平面异质结钙钛矿太阳电池进行了模拟,TiO2作为电子传输层,CH3NH3PbI3作为光吸收层,C作为背电极,分别讨论了钙钛矿光吸收层厚度、缺陷浓度,光吸收层/HTM界面态密度和HTM对太阳电池性能参数的影响.模拟优化得到CsGeI3 HTM的PSCs最佳性能参数为:Voc=1.199 V,Jsc=22.2 mA·cm-2,FF=86.22;,PCE=22.95;,效率虽略低于spiro作为HTM的器件,但考虑生产工艺和制备成本,CsGeI3作为HTM的PSCs将具有更好的应用前景.     

纳米球和核壳纳米球对有机太阳能电池光吸收增强效果的研究

研究了SiO2纳米球、Ag纳米球、SiO2@Ag核壳纳米球、Ag@SiO2核壳纳米球结构分别掺杂到有机太阳能电池的活性层中对器件活性层的光捕获能力增强作用.结果显示:相较于等效的平板结构,掺杂SiO2介质球使活性层光吸收提高了9.95;;Ag金属球则带来11.0;光吸收增强.表明在有机太阳能电池中的活性层中掺杂参数优化的金属球和介质球都能够带来活性层光吸收增强.另外,对活性层中掺杂核壳纳米球结构的研究表明:掺杂SiO2@Ag核壳纳米球的活性层光吸收随着包覆层厚度的增加而增加,当Ag壳厚度为16 nm时,增强效果与掺杂最优的介质球的效果接近,而且两者增强谱也基本相同;掺杂Ag@SiO2核壳纳米球结构中活性层光吸收随着介质包覆层厚度增加而减弱,当包覆层厚度为1 nm时,吸收效果与金属球相当,且吸收谱也是基本相同.通过在有机太阳能电池活性层中掺杂介质球、金属球以及核壳纳米球所带来的活性层光吸收增强效果的研究,为选择掺杂纳米球和核/壳纳米球来提高光捕获能力提供了指导.     

以B-γ-CsSnI3为光吸收层的平面异质结钙钛矿太阳能电池的模拟优化

采用AFORS-HET软件对以B-γ-CsSnI3作为光吸收层的平面异质结钙钛矿太阳能电池结构进行了模拟优化,其中TiO2作为电子传输层,Spiro-OMeTAD作为空穴传输层,讨论了钙钛矿太阳能电池光吸收层以及空穴传输层的各种参数对太阳能电池性能的影响.模拟优化得到B-γ-CsSnI3的PSCs最佳性能参数为:Voc=1.18 V,Jsc=24.48 mA/cm2,FF=80.04;,PCE=23.15;,效率虽略低于以CH3NH3PbI3作为光吸收层的钙钛矿太阳能电池,但考虑铅的毒性和钙钛矿电池的稳定性,以B-γ-CsSnI3作为光吸收层的PSCs将具有更好的应用前景.     

一步沉积法中溴基钙钛矿薄膜的优化及应用

溴基钙钛矿太阳电池因其工艺简单、高开压的特性,可在叠层太阳电池、彩色的显示设备和光伏建筑一体化等多方面进行应用而引起人们关注.此文首先研究了一步沉积法中不同溶质前驱体溶液对钙钛矿薄膜形貌和结晶的影响.在优化前驱体溶质条件下,通过加入适量醋酸铵获得均一致密、较大晶粒尺寸、具有择优取向的高质量钙钛矿薄膜,且提高了材料的疏水特性.以Spiro-OMeTAD作为空穴传输层制备器件获得最高1.42 V开路电压、5.87;的电池效率,并在30 d后仍保持89;的效率.     

基于P3HT空穴传输层的钙钛矿太阳能电池性能仿真研究

利用AMPS-1D软件对钙钛矿太阳能电池性能进行仿真.研究发现,当P3HT厚度500 nm时,钙钛矿太阳能电池的短路电流密度Jsc=18.995 mA/cm2,光电转换效率Ef=17.425;,填充因数FF=0.824,开路电压Voc=1.113 V.钙钛矿太阳能电池的光吸收层厚度为400 nm时,钙钛矿太阳能的光电转化效率最大.钙钛矿太阳能电池开路电压、短路电流密度、填充因数和光电转化效率等性能随着阴极材料功函数的增大而减.通过理论计算对制备高性能的太阳能电池具有指导性作用.     

Modelling of mechanism of agglomeration of KCl crystallization

The article presents an analysis into agglomeration during KCl vacuum crystallization. The theoretical and experimental investigations into the mechanism of agglomeration during mass crystallization result in an extension of the growth phenomena within the known model equations. The basis for this is essentially constituted by the collision model concepts of the theory of floculation in disperse systems. The parameters derived from the microprocess analysis (energy dissipation, content of solids, growth rate of individual grains) lead to model equations which are confirmed by laboratory and test trials.     

Relationship of Morphological Types of Dynamic Forms of Crystals

Crystallography Reports - The relationship of morphological spectra (sets of data on the morphological types of real polyhedral crystals and their probabilities under current physicochemical...     

Velocities of Disappearance and Lifetime of Faces of Growing Crystals

The formulae for absolute R_disap and relative R velocities of disappearance and lifetime τ of faces of growing crystals have been derived for stationary growth. It was shown that the quantities are determined by the relative growth velocity R_A/R_critA of the vanishing face A with respect to the critical growth velocity R_critA and by the geometry of a crystal expressed by the trigonometric functions of interfacial angles β and γ formed between face A and the adjacent faces. R increases and τ decreases with the increase in R_A/R_critA to certain limiting values. The calculations have been verified and illustrated by the experimental results for triclinic potassium bichromate (KBC) crystals. Results enable ones to predict values of velocities of disappearance and lifetimes of undesirable, supplementary faces of any real crystal.     

Development of Pauling's concepts of geometric characteristics of atoms

The evolution of the geometric characteristics introduced by Pauling and their dependence on the specific features of the structure and chemical bonds have been considered. The values of the covalent and van der Waals radii are given as well as their relationships and mutual transitions.     

A review of measurement of thermophysical properties of silicon melt

Measurements of thermophysical properties of Si melt and supplementary study of X-ray scattering/diffraction by the authors' group were reviewed. The values obtained differed variously from those of literature. Density was 2–3% larger, surface tension 20–30% smaller, viscosity up to 40% larger, electrical conductivity 8% smaller, spectral emissivity more or less in good agreement with literature values, and thermal diffusivity a few percent larger. An anomalous density jump was found near the melting point. Surface tension and viscosity also showed anomaly. A strange time-dependent change of density was observed over 3 h after melting. X-ray analyses suggested a slight change in local atom ordering, but showed no sign of cluster formation. An addition of 0.1 at% gallium caused the density jump to disappear, while that of boron caused no change. An EXAFS study of the former melt indicated a strong interaction between Ga and Si atoms as if molecules of GaSi₃ existed. The implications of the measured properties are a possibility of soft-turbulence in an Si melt in a relatively large crucible, a more complicated manner of intake of oxygen depleted molten Si from the free surface region to underneath the growing crystal, and a relaxation of the melt after melting arising from trapped gas species.     

Comparative analysis of two methods of calculation of the orientation of domain walls in ferroelastics

Two types of domain-wall equations are analyzed: the equations derived by the Sapriel method and the equations obtained by interface matching of the thermal-expansion tensor. It is shown that, for W-type domain walls, these methods yield the same equations. For W′-type domain walls, the equations obtained by different methods coincide for proper ferroelastics and differ for improper ferroelastics.     

Dependence of the parameters of equations of viscous flow on chemical composition of silicate melts

The temperature dependence of viscosity of silicate melts is discussed in the framework of the Avramov–Milchev (AM) equation. The composition is described by means of two parameters: the molar fraction, x, and the “lubricant fraction”, l. The molar fraction is the sum of the molar parts x_i of all oxides dissolved in SiO₂, the molar fraction of the latter being 1 ? x. It is shown that, with sufficient precision, two of the parameters of the AM equation can be presented as unique functions of the molar fraction. On the other hand, x is not sufficient to determine properly the reference temperature T_r , at which viscosity is η_r = 10¹³ [dPa.s]. Therefore, additional parameter, “lubricant fraction” l, is introduced. For each of the components, l_i is a product of molar part x_i and a specific dimensionless coefficient 0 ≤ k_i ≤ 1 accounting for the specific contribution of this component to the increased mobility of the system. It is demonstrated that, for l > 0, the reference temperature is related to the “lubricant fraction” l through the reference temperature T_r,SiO2 of pure SiO₂.     

Generation of crystal structures of heteromolecular compounds by the method of discrete modeling of packings

Within the method of discrete modeling of packings, an algorithm of generation of possible crystal structures of heteromolecular compounds containing two or three molecules in the primitive unit cell, one of which has an arbitrary shape and the other (two others) has a shape close to spherical, is proposed. On the basis of this algorithm, a software package for personal computers is developed. This package has been approved for a number of compounds, investigated previously by X-ray diffraction analysis. The results of generation of structures of five compounds—four organic salts (with one or two spherical anions) and one solvate—are represented.