Dispersion of ZnO Nanocrytals in Co-solvent and Its Application in Photovoltaic Material

To overcome the aggregation of nanocrystals in a blend of inorganic material with conjugated polymers to prepare photovoltaic material, we used a co-solvent blend of CHCl3 with MeOH at a certain volume fraction to disperse inorganic nanocrystals. The results show that when the volume fraction of MeOH is 50%, ZnO nanocrystals with an average diameter of 30 nm disperse well in the co-solvent solution. Its application in photovoltaic material was investigated in this work, and the photoluminescence（PL） spectra show that when ZnO was 50%（volume fraction） in solution and 25%（volume fraction） in film, the fluorescence quenching reached the maximum values 83.34% and 64.4%, respectively, indicating that electron could transfer from conjugated polymer to electron-acceptor ZnO effectively.

Non-Fully Conjugated Photovoltaic Materials with Y-Series Acceptor Backbone for High-Performance Organic Solar Cells

In the last few years,organic solar cells(OSCs)have made significant progress in photovoltaic performance,mainly due to the innovative development of active layer materials,especially Y-series and related derivatives as acceptors which have become the key factor that boosts the power conversion efficiency.Recently,to achieve high-performance OSCs,an emerging molecular design strategy of applying flexible alkyl units as linkers to construct non-fully conjugated acceptors has been developed and addressed great attention.This review highlights the non-fully conjugated photovoltaic materials with Y-series backbone that enable high-performance OSCs.Impressive OSCs have been achieved by some representative non-fully conjugated material systems.The related molecular design strategies are discussed in detail.Finally,a brief summary and future prospect are provided in advancing the non-fully conjugated photovoltaic materials with Y-series backbone towards the brighter future.

Low-cost organic photovoltaic materials with great application potentials enabled by developing isomerized non-fused ring acceptors

Benefitting from low cost and simple synthesis,simple structured non-fused ring acceptors(NFRAs)and polymer donors are crucial for the application of organic solar cells(OSCs).Herein,two isomerized NFRAs,namely 4T-FCl FCl and 4T-2F2Cl,are designed with end-group engineering,which modulates the electrostatic potential distributions and crystallinity of acceptors,and accordingly,the A/A and D/A intermolecular interactions.The OSC based on 4T-2F2Cl with strong D/A interactions shows a record-high efficiency of 16.31%in blending with a low-cost polymer donor PTQ10,which shapes obviously improved bulkheterojunction(BHJ)networks blade-coated by non-halogenated solvent o-xylene,and thus significantly diminishes nonradiative recombination loss.A higher industrial figure of merit(i-FOM)of 0.46 for PTQ10:4T-2F2Cl in comparison with PTQ10:4T-FCl FCl(i-FOM=0.29)is demonstrated owing to its superior device efficiency and operational stability.Note that the i-FOM of PTQ10:4T-2F2Cl is the highest value for OSCs reported so far.This work deepens the synergistic effect of the A/A and D/A interactions on achieving desired bulk heterojunction morphology and demonstrates a printable photovoltaic system for low-cost,high-efficiency,stable,and eco-friendly OSCs.

Application of neutron scattering in organic photovoltaic materials

Over last decades,the development of new organic materials has contributed to the rapid increase of high-power conversion efficiency of photovoltaic cells.At this stage,to understand the structure and the dynamic of materials is of significant importance for designing novel low-cost photovoltaic cells with superior performance.Neutron scattering is a powerful tool to provide unique and non-destructive information for the organic photovoltaic materials with particular advantages of addressing different parts of organic system by deuterium or tritium substitution.In addition,by employing several neutron scattering methods together,it is possible to further access the static structure and dynamic relaxation of the materials.With this perspective review,we introduce three neutron scattering techniques,including neutron reflectivity,small angle neutron scattering,grazing incidence small angle neutron scattering and quasi-elastic neutron scattering,and their applications on the organic photovoltaic materials.

Side-chain engineering of high-efficiency conjugated polymer photovoltaic materials

In recent years,conjugated polymers have attracted great attention in the application as photovoltaic donor materials in polymer solar cells(PSCs).Broad absorption,lower-energy bandgap,higher hole mobility,relatively lower HOMO energy levels,and higher solubility are important for the conjugated polymer donor materials to achieve high photovoltaic performance.Side-chain engineering plays a very important role in optimizing the physicochemical properties of the conjugated polymers.In this article,we review recent progress on the side-chain engineering of conjugated polymer donor materials,including the optimization of flexible side-chains for balancing solubility and intermolecular packing(aggregation),electron-withdrawing substituents for lowering HOMO energy levels,and two-dimension(2D)-conjugated polymers with conjugated side-chains for broadening absorption and enhancing hole mobility.After the molecular structural optimization by side-chain engineering,the2D-conjugated polymers based on benzodithiophene units demonstrated the best photovoltaic performance,with powerconversion efficiency higher than 9%.

Two-dimensional silicon-carbon hybrids with a honeycomb lattice: New family for two-dimensional photovoltaic materials

We predict a series of new two-dimensional(2D) inorganic materials made of silicon and carbon elements(2D SixC1?x) based on density functional theory. Our calculations on optimized structure, phonon dispersion, and finite temperature molecular dynamics confirm the stability of 2D SixC1?x sheets in a two-dimensional, graphene-like, honeycomb lattice. The electronic band gaps vary from zero to 2.5 e V as the ratio x changes in 2D SixC1?x changes, suggesting a versatile electronic structure in these sheets. Interestingly, among these structures Si0.25C0.75 and Si0.75C0.25 with graphene-like superlattices are semimetals with zero band gap as their ? and ?* bands cross linearly at the Fermi level. Atomic structural searches based on particle-swarm optimization show that the ordered 2D SixC1?x structures are energetically favorable. Optical absorption calculations demonstrate that the 2D silicon-carbon hybrid materials have strong photoabsorption in visible light region, which hold promising potential in photovoltaic applications. Such unique electronic and optical properties in 2D SixC1?x have profound implications in nanoelectronic and photovoltaic device applications.

Truxene-based Hole-transporting Materials for Perovskite Solar Cells

Three star-shaped truxene-based small molecules（namely TXH,TXM,TXO） were synthesized,characterized and used as hole-transporting materials（HTMs） for perovskite solar cells（Pv SCs）. The device based on TXO delivered a respectable power conversion efficiency（PCE） of 7.89% and a high open-circuit voltage（Voc） of 0.97 V,which far exceeded the values of the devices based on other two small molecules. The highest PCE for the device based on TXO is mainly contributed from its lowest series resistance（Rs） value and largest short-circuit current（Jsc） value under the same circumstances. All these results indicate that TXO is a promising HTM candidate for Pv SCs.

Strain engineering and hydrogen effect for two-dimensional ferroelectricity in monolayer group-Ⅳmonochalcogenides MX(M=Sn,Ge;X=Se,Te,S)

Two-dimensional(2D)ferroelectric compounds are a special class of materials that meet the need for devices miniaturization,which can lead to a wide range of applications.Here,we investigate ferroelectric properties of monolayer group-IV monochalcogenides MX(M=Sn,Ge;X=Se,Te,S)via strain engineering,and their effects with contaminated hydrogen are also discussed.GeSe,GeTe,and GeS do not go through transition up to the compressive strain of-5%,and consequently have good ferroelectric parameters for device applications that can be further improved by applying strain.According to the calculated ferroelectric properties and the band gaps of these materials,we find that their band gap can be adjusted by strain for excellent photovoltaic applications.In addition,we have determined the most stable hydrogen occupancy location in the monolayer SnS and SnTe.It reveals that H prefers to absorb on SnS and SnTe monolayers as molecules rather than atomic H.As a result,hydrogen molecules have little effect on the polarization and electronic structure of monolayer SnTe and SnS.

Material and device design for organic solar cells: towards efficiency and stability

Organic solar cells(OSCs) have garnered significant attention as a novel photovoltaic technology and have been extensively investigated. In recent years, OSCs have made rapid strides in power conversion efficiency(PCE), demonstrating their significant potential in practical applications. In addition to high PCE, the practical application of OSCs demands a prolonged operating lifespan. The rational design of materials and devices to achieve efficient and stable OSCs is pivotal. This feature article presents a thorough analysis of our group's studies on enhancing efficiency and stability through material and device design. We introduce a range of exceptional chlorine-mediated organic photovoltaic materials and systematically summarize chlorine atom(Cl) induced effects on energy levels, molecular stacking, active layer film morphology and photovoltaic performance. Furthermore, the use of single-crystal diffraction technology allows for a comprehensive understanding of intermolecular packing and interaction at the molecular level. A series of highly efficient non-fullerene acceptors(NFAs) with threedimensional(3D) network packing structures are developed and discussed. Subsequently, based on efficient 3D network brominated NFAs, the studies on polymer and oligomer acceptor materials are carried out and achieve efficient and stable OSCs.In addition to materials design, the development of the “quasiplanar heterojunction”(Q-PHJ) based OSC device also plays an important role in achieving superior efficiency and stability. These design experiences of materials and devices hope to provide valuable guidance for the development of efficient and stable OSCs.

Recent progress in organic solar cells(PartⅠmaterial science)

During past several years,the photovoltaic performances of organic solar cells(OSCs)have achieved rapid progress with power conversion efficiencies(PCEs)over 18%,demonstrating a great practical application prospect.The development of material science including conjugated polymer donors,oligomer-like organic molecule donors,fused and nonfused ring acceptors,polymer acceptors,single-component organic solar cells and water/alcohol soluble interface materials are the key research topics in OSC field.Herein,the recent progress of these aspects is systematically summarized.Meanwhile,the current problems and future development are also discussed.

High-Performance and Large-Area Inverted Perovskite Solar Cells Based on NiO_(x) Films Enabled with A Novel Microstructure-Control Technology

The improvement in the efficiency of inverted perovskite solar cells(PSCs)is significantly limited by undesirable contact at the NiO_(x)/perovskite interface.In this study,a novel microstructure-control technology is proposed for fabrication of porous NiO_(x)films using Pluronic P123 as the structure-directing agent and acetylacetone(AcAc)as the coordination agent.The synthesized porous NiO_(x)films enhanced the hole extraction efficiency and reduced recombination defects at the NiO_(x)/perovskite interface.Consequently,without any modification,the power conversion efficiency(PCE)of the PSC with MAPbl_(3)as the absorber layer improved from 16.50%to 19.08%.Moreover,the PCE of the device composed of perovskite Cs0.05(MA_(0.15)FA_(0.85))_(0.95)Pb(I_(0.85)Br_(0.15))_(3)improved from 17.49%to 21.42%.Furthermore,the application of the fabricated porous NiO_(x)on fluorine-doped tin oxide(FTO)substrates enabled the fabrication of large-area PSCs(1.2 cm^(2))with a PCE of 19.63%.This study provides a novel strategy for improving the contact at the NiO_(x)/perovskite interface for the fabrication of high-performance large-area perovskite solar cells.

Organic thin-film solar cells:Devices and materials

In recent years, the performance of organic thinfilm solar cells has gained rapid progress, of which the power conversion efficiencies （r/p） of 3%-5% are commonly achieved, which were difficult to obtain years ago and are improving steadily now. The r/p of 7.4% was achieved in the year 2010, and r/p of 9.2% was disclosed and confirmed at website of Mitsubishi Chemical in April, 2011. The promising future is that the r/p of 10% is achievable according to simulation results. Apparently, these are attributed to material innovations, new device structures, and also the better understanding of device physics. This article summarizes recent progress in organic thinfilm solar cells related to materials, device structures and working principles. In the device functioning part, after each brief summary of the working principle, the methods for improvements, such as absorption increment, organic/electrode interface engineering, morphological issues, are addressed and summarized accordingly. In addition, for the purpose of increasing exciton diffusion efficiency, the benefit from triplet exciton, which has been proposed in recent years, is highlighted. In the active material parts, the chemical nature of materials and its impact on device performance are discussed. Particularly, emphasis is given toward the insight for better understanding device physics as well as improvements in device performance either by development of new materials or by new device architecture.

Synthesis and characterization of novel conjugated polymers based on 3-cyclobutene-l,2-dione moiety

Three novel conjugated polymers bearing 3,4-bis（4-hexylthiophen-2-yl）-3-cyclobutene-1,2-dione unit in their main chain have been synthesized successfully in good yields through Suzuki or Stille coupling reaction.Their molecular structures have been confirmed by FT-IR,~1H NMR and ^（13）C NMR.All these copolymers exhibit broad and strong absorption bands in UV-vis region,and their optical band gaps are calculated to be 1.6-2.0 eV.suggesting that they have good coverage with the solar spectrum.These polymers have good thermostability and solubility in common organic solvents.Moreover,all these objective macromolecules possess high electron affinity of～3.8 eV determined from cyclic voltammetry measurement,implying that they are potential n-type polymeric photovoltaic materials.

First-Principles GGA+U Study of Intermediate-Band Characters from Zn_(1-x)M_xO(M=3d Transition-Metal) Alloys Suitable for High Efficiency Solar Cell

The electronic structure characters are calculated for the Zn1-∞MxO alloys with some Zn atoms in ZnO substituted by 3d transition-metal atoms （M）, in order to find out which of these alloys could provide an intermediate band material used for fabricating high efficiency solar cell. Especially, among of these alloys, the electronic structure character and optical performance of Zn1-xCr∞ 0 alloys clearly show an intermediate band filled partially and isolated from the VB and the CB in energy band structure of ZnO host, and the intermediate band characters can be preserved with increasing Cr concentrations no more than 8.33% in Zn1-xCrxO alloys, at the same time, the ratio 0.52 of Eg^FC to EVE in Zn1-xCrxO, （x = 4.16%） alloy is closest to the optimal ratio of 0,57. Besides, compared to the ZnO, the optical absorption does indicate a great improved absorption below the calculated band gap of the ZnO and an enhancement of the optical absorption in the whole solar spectral energy range.