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  • 1. Chen, Cheng
    et al.
    Zhang, Wei
    Cong, Jiayan
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Cheng, Ming
    Zhang, Biaobiao
    Chen, Hong
    Liu, Peng
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Li, Ruifeng
    Safdari, Majid
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Kloo, Lars
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Sun, Licheng
    Cu(II) Complexes as p-Type Dopants in Efficient Perovskite Solar Cells2017In: ACS ENERGY LETTERS, ISSN 2380-8195, Vol. 2, no 2, p. 497-503Article in journal (Refereed)
    Abstract [en]

    In this work, two Cu(II) complex compounds are designed and synthesized for applications as p-type dopants in solid-state perovskite solar cells (PSCs). Through the characterization of the optical and electrochemical properties, the complex Cu(bpcm)(2) is shown to be eligible for oxidization of the commonly used hole-transport material (HTM) SpiroOMeTAD. The reason is the electron-withdrawing effect of the chloride groups on the ligands. When the complex was applied as p-type dopant in PSCs containing Spiro-OMeTAD as HTM, an efficiency as high as 18.5% was achieved. This is the first time a Cu(II) pyridine complex has been used as p-type dopant in PSCs.

  • 2.
    Leandri, Valentina
    et al.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry. KTH, School of Chemical Science and Engineering (CHE), Centres, Centre of Molecular Devices, CMD.
    Pizzichetti, Angela Raffaella Pia
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry. KTH, School of Chemical Science and Engineering (CHE), Centres, Centre of Molecular Devices, CMD.
    Xu, Bo
    Uppsala Univ, Angstrom Lab, Dept Chem, Div Phys Chem,Ctr Mol Devices, Box 523, SE-75120 Uppsala, Sweden..
    Franchi, Daniele
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Organic chemistry. KTH, School of Chemical Science and Engineering (CHE), Centres, Centre of Molecular Devices, CMD.
    Zhang, Wei
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry. KTH, School of Chemical Science and Engineering (CHE), Centres, Centre of Molecular Devices, CMD.
    Benesperi, Iacopo
    Uppsala Univ, Angstrom Lab, Dept Chem, Div Phys Chem,Ctr Mol Devices, Box 523, SE-75120 Uppsala, Sweden..
    Freitag, Marina
    Uppsala Univ, Angstrom Lab, Dept Chem, Div Phys Chem,Ctr Mol Devices, Box 523, SE-75120 Uppsala, Sweden..
    Sun, Licheng
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Organic chemistry. KTH, School of Chemical Science and Engineering (CHE), Centres, Centre of Molecular Devices, CMD. DUT, DUT KTH Joint Res Ctr Mol Devices, State Key Lab Fine Chem, Dalian 116024, Peoples R China..
    Kloo, Lars
    KTH, School of Chemical Science and Engineering (CHE), Centres, Centre of Molecular Devices, CMD. KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Gardner, James M.
    KTH, School of Chemical Science and Engineering (CHE), Centres, Centre of Molecular Devices, CMD. KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Exploring the Optical and Electrochemical Properties of Homoleptic versus Heteroleptic Diimine Copper(I) Complexes2019In: Inorganic Chemistry, ISSN 0020-1669, E-ISSN 1520-510X, Vol. 58, no 18, p. 12167-12177Article in journal (Refereed)
    Abstract [en]

    Due to ligand scrambling, the synthesis and investigation of the properties of heteroleptic Cu(I) complexes can be a challenging task. In this work, we have studied the optical and electrochemical properties of a series of homoleptic complexes, such as [Cu(dbda)(2)](+), [Cu(dmp)(2)](+), [Cu(Br-dmp)(2)](+), [Cu(bcp)(2)](+), [Cu(dsbtmp)(2)](+), [Cu(biq)(2)](+), and [Cu(dap)(2)](+) in solution, and those of their heteroleptics [Cu(dbda)(dmp)](+), [Cu(dbda)(Br-dmp)](+), [Cu(dbda)(bcp)](+), [Cu(dbda)(dsbtmp))(+), [Cu(dbda)(biq)](+), [Cu(dbda)(dap)](+) adsorbed on the surface of anatase TiO2 (dbda = 6,6'-dimethyl-2,2'-bipyridine-4,4'-dibenzoic acid; dmp = 2,9-dimethyl-1,10-phenanthroline; Br-dmp = 5-bromo 2,9-dimethyl-1,10-phenanthroline; bcp = bathocuproine or 2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline; dsbtmp = 2,9-di(sec-butyl)-3,4,7,8-tetramethyl-1,10-phenanthroline; biq = 2,2'-biquinoline; dap = 2,9-dianisyl-1,10-phenanthroline). We show that the maximum absorption wavelengths of the heteroleptic complexes on TiO2 can be reasonably predicted from those of the homoleptic complexes in solution through a simple linear relation, whereas the prediction of their redox properties is less trivial. In the latter case, two different linear patterns emerge: one including the ligands bcp, biq, and dap and another one including the ligands dmp, Br-dmp, and dsbtmp. We offer an interpretation of the data based on the chemical structure of the ligands. On one hand, ligands bcp, biq, and dap possess a more extended pi-conjugated system, which gives a more prominent contribution to the overall redox properties of the ligand dbda. On the other hand, the ligands dmp, Br-dmp, and dsbtmp are all phenanthroline-based containing alkyl substituents and contribute less than dbda to the overall redox properties.

  • 3.
    Sadollahkhani, Azar
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Liu, Peng
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Leandri, Valentina
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Safdari, Majid
    KTH.
    Zhang, Wei
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Gardner, James M.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Energetic Barriers to Interfacial Charge Transfer and Ion Movement in Perovskite Solar Cells2017In: ChemPhysChem, ISSN 1439-4235, E-ISSN 1439-7641, Vol. 18, no 21, p. 3047-3055Article in journal (Refereed)
    Abstract [en]

    Highly efficient perovskite solar cells have been characterized by current-density/voltage measurements in the dark at varied scan rates. The results were compared to the solar cells without a hole-transporting layer to investigate the role of ultrathin hole-transporting layers in solar-cell function. The parameters of internal voltage, diode ideality factor, capacitive current, and capacitance were calculated from the current-density/voltage response of the cells in the dark. The results show that the absence of the hole-transporting layer can cause a large recombination current within the depletion region at the gold contact/perovskite interface, and thus affects the cell performance.

  • 4.
    Wang, Linqin
    et al.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Organic chemistry.
    Sheibani, Esmaeil
    Guo, Yu
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Zhang, Wei
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Li, Yuanyuan
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology. KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Centres, Wallenberg Wood Science Center.
    Liu, Peng
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Xu, Bo
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Organic chemistry.
    Kloo, Lars
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Sun, Licheng
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Organic chemistry. Dalian Univ Technol, State Key Lab Fine Chem, Inst Artificial Photosynth, DUT KTH Joint Educ & Res Ctr Mol Devices, Dalian 116024, Peoples R China.
    Impact of Linking Topology on the Properties of Carbazole-Based Hole-Transport Materials and their Application in Solid-State Mesoscopic Solar Cells2019In: SOLAR RRL, ISSN 2367-198X, article id 1900196Article in journal (Refereed)
    Abstract [en]

    Carbazole is a promising core for the molecular design of hole-transport materials (HTMs) for solid-state mesoscopic solar cells (ssMSCs), such as solid-state dye-sensitized solar cells (ssDSSCs) and perovskite solar cells (PSCs) due to its low cost and excellent optoelectronic properties of its derivatives. Although carbazole-based HTMs are intensely investigated in ssMSCs and promising device performance is demonstrated, the fundamental understanding of the impact of linking topology on the properties of carbazole-based HTMs is lacking. Herein, the effect of the linking topology on the optical and electronic properties of a series of carbazole-based HTMs with 2,7-substitution and 3,6-substitution is systematically investigated. The results demonstrate that the 2,7-substituted carbazole-based HTMs display higher hole mobility and conductivity among this series of analogous molecules, thereby exhibiting better device performance. In addition, the conductivity of the HTMs is improved after light treatment, which explains the commonly observed light-soaking phenomenon of ssMSCs in general. All these carbazole-based HTMs are successfully applied in ssMSCs and one of the HTMs X50-based devices yield a promising efficiency of 6.8% and 19.2% in ssDSSCs and PSCs, respectively. This study provides guidance for the molecular design of effective carbazole-based HTMs for high-performance ssMSCs and related electronic devices.

  • 5. Zhang, Jinbao
    et al.
    Xu, Bo
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry. Department of Materials Science and Engineering, University of Washington, Seattle, WA, USA.
    Yang, Li
    Ruan, Changqing
    Wang, Linqin
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry.
    Liu, Peng
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Zhang, Wei
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Vlachopoulos, Nick
    Kloo, Lars
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Boschloo, Gerrit
    Sun, Licheng
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry. State Key Laboratory of Fine Chemicals, DUT-KTH Joint Education and Research Center on Molecular Devices, Dalian University of Technology (DUT), Dalian, China.
    Hagfeldt, Anders
    Johansson, Erik M. J.
    The Importance of Pendant Groups on Triphenylamine-Based Hole Transport Materials for Obtaining Perovskite Solar Cells with over 20% Efficiency2018In: ADVANCED ENERGY MATERIALS, ISSN 1614-6832, Vol. 8, no 2, article id 1701209Article in journal (Refereed)
    Abstract [en]

    Tremendous progress has recently been achieved in the field of perovskite solar cells (PSCs) as evidenced by impressive power conversion efficiencies (PCEs); but the high PCEs of >20% in PSCs has so far been mostly achieved by using the hole transport material (HTM) spiro-OMeTAD; however, the relatively low conductivity and high cost of spiro-OMeTAD significantly limit its potential use in large-scale applications. In this work, two new organic molecules with spiro[fluorene-9,9-xanthene] (SFX)-based pendant groups, X26 and X36, have been developed as HTMs. Both X26 and X36 present facile syntheses with high yields. It is found that the introduced SFX pendant groups in triphenylamine-based molecules show significant influence on the conductivity, energy levels, and thin-film surface morphology. The use of X26 as HTM in PSCs yields a remarkable PCE of 20.2%. In addition, the X26-based devices show impressive stability maintaining a high PCE of 18.8% after 5 months of aging in controlled (20%) humidity in the dark. We believe that X26 with high device PCEs of >20% and simple synthesis show a great promise for future application in PSCs, and that it represents a useful design platform for designing new charge transport materials for optoelectronic applications.

  • 6.
    Zhang, Wei
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Functional Materials for Perovskite Solar Cells2020Doctoral thesis, comprehensive summary (Other academic)
    Abstract [en]

    Energy plays a significant role in our daily lives, but most energy provided by fossil fuels causes serious environmental problems including air pollution, global warming, and ecological damage. In addition, it has been estimated that all of our fossil fuels will run out in 2088 and thus it is highly important to study and apply renewable energy sources. Among all the alternatives, solar energy is clean, sustainable, and abundant. It is estimated that the amount of power from the sun that strikes the earth in 90 minutes is more than the entire world consumes in one year. The perovskite solar cell (PSC) is one of the strongest tools to utilize solar energy because of its high power conversion efficiency and easy fabrication process. However, the lead that is normally used in the perovskite layer is considered harmful to the environment and to human health. Moreover, the low conductivity and hole mobility of the hole-transport material (HTM) Spiro-OMeTAD and the low overall device stability against humidity are all issues that might hinder the further development of PSC technology. This thesis concerns all of these aspects, with a general focus on different functional materials.

    The aim of this thesis was to develop environmentally friendly and low-cost functional materials in order to solve existing problems while at the same time revealing insights into carrier transport, molecular doping, and surface passivation.

    In Chapter 1 and Chapter 2, the current status of PSCs and the experimental and theoretical methods used in this thesis are presented.

    In Chapter 3, the properties of coordination complexes, including molybdenum clusters and polyiodide-linked gold complexes, and their potential application in solar cells as lead-free light absorbers are discussed.

    In Chapter 4, the synthesis of four coordination complexes with different metal cores and ligands and their application as HTMs in PSCs is discussed. Their oxidation potential, hole mobility, conductivity, and packing methods are presented.

    In Chapter 5, two p-type dopants – Cu(bpcm)2 and (MeO-TPD)TFSI – are introduced for the organic HTM Spiro-OMeTAD. Both of these could significantly increase the conductivity of Spiro-OMeTAD films. In addition, (MeO-TPD)TFSI could work separately without hygroscopic LiTFSI at high doping amounts thus potentially increasing the device’s stability. The structure of oxidized Spiro-OMeTAD on the base of the Spiro(TFSI)2 is also discussed.

    In Chapter 6, density functional theory modeling of four different functional groups – including amino (−NH2), phosphine (−PH2), hydroxyl (−OH), and thiol (−SH) groups – in combination with polyhedral oligomeric silsesquioxane is discussed in terms of estimating the adsorption energy with respect to different perovskite surface models. The amino functional group showed the strongest adsorption energy and was further compared with the thiol group in experiments.

  • 7.
    Zhang, Wei
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Organic Salts as p-Type Dopants for Efficient LiTFSI-free Perovskite Solar CellsManuscript (preprint) (Other academic)
    Abstract [en]

    Despite the ubiquity and importance of organic hole-transport materials in photovoltaic devices, their intrinsic low conductivity remains a drawback. Thus, chemical doping forms an indispensable solution always required. The most widely used p-type dopant, FK209, is a cobalt coordination complex. By reducing Co(III) to Co(II), Spiro-OMeTAD becomes partially oxidized and the film conductivity is initially increased. To further increase the conductivity, the hygroscopic co-dopant LiTFSI is typically needed. However, lithium salts are normally quite hygroscopic, and thus water absorption has been suggested as a significant reason for perovskite degradation and therefore limited device stability. In this work, we report a LiTFSI-free doping process by applying organic salts in relatively high amounts. Film conductivity and morphology are studied at different doping amounts. The resulting solar cell devices show comparable power conversion efficiencies (PCEs) as those based on conventional LiTFSI-doped Spiro-OMeTAD but considerably better long-term device stability in ambient atmosphere.

  • 8.
    Zhang, Wei
    et al.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Hua, Yong
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Wang, Linqin
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Organic chemistry.
    Zhang, Biaobiao
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Organic chemistry.
    Li, Yuanyuan
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Centres, Wallenberg Wood Science Center. KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology.
    Liu, Peng
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Leandri, Valentina
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Guo, Yu
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Chen, Hong
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Organic chemistry.
    Gardner, James M.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Sun, Licheng
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Organic chemistry. Dalian Univ Technol DUT, DUT KTH Joint Res Ctr Mol Devices, State Key Lab Fine Chem, Dalian 116024, Peoples R China..
    Kloo, Lars
    The Central Role of Ligand Conjugation for Properties of Coordination Complexes as Hole-Transport Materials in Perovskite Solar Cells2019In: ACS APPLIED ENERGY MATERIALS, ISSN 2574-0962, Vol. 2, no 9, p. 6768-6779Article in journal (Refereed)
    Abstract [en]

    Two zinc-based coordination complexes Y3 and Y4 have been synthesized and characterized, and their performance as hole-transport materials (HTMs) for perovskite solar cells (PSCs) has been investigated. The complex Y3 contains two separate ligands, and the molecular structure can be seen as a disconnected porphyrin ring. On the other hand, Y4 consists of a porphyrin core and therefore is a more extended conjugated system as compared to Y3. The optical and redox properties of the two different molecular complexes are comparable. However, the hole mobility and conductivity of Y4 as macroscopic material are remarkably higher than that of Y3. Furthermore, when employed as hole-transport materials in perovskite solar cells, cells containing Y4 show a power conversion efficiency (PCE) of 16.05%, comparable to the Spiro-OMeTAD-based solar cells with an efficiency around 17.08%. In contrast, solar cells based on Y3 show a negligible efficiency of about 0.01%. The difference in performance of Y3 and Y4 is analyzed and can be attributed to the difference in packing of the nonplanar and planar building blocks in the corresponding materials.

  • 9.
    Zhang, Wei
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Liu, Peng
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Sadollahkhani, Azar
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Li, Yuanyuan
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology. KTH, School of Chemical Science and Engineering (CHE), Centres, Wallenberg Wood Science Center.
    Zhang, Biaobiao
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry.
    Zhang, Fuguo
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry.
    Safdari, Majid
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Hao, Yan
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Hua, Yong
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Kloo, Lars
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Investigation of Triphenylamine (TPA)-Based Metal Complexes and Their Application in Perovskite Solar Cells2017In: ACS OMEGA, ISSN 2470-1343, Vol. 2, no 12, p. 9231-9240Article in journal (Refereed)
    Abstract [en]

    Triphenylamine-based metal complexes were designed and synthesized via coordination to Ni(II), Cu(II), and Zn(II) using their respective acetate salts as the starting materials. The resulting metal complexes exhibit more negative energy levels (vs vacuum) as compared to 2,2', 7,7'-tetrakis(N, N-di-p-methoxyphenylamine)-9,9'-spirobifluorene (Spiro-OMeTAD), high hole extraction efficiency, but low hole mobilities and conductivities. Application of dopants typically used for Spiro-OMeTAD was not successful, indicating a more complicated mechanism of partial oxidation besides the redox potential. However, utilization as hole-transport material was successful, giving a highest efficiency of 11.1% under AM 1.5G solar illumination.

  • 10.
    Zhang, Wei
    et al.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.
    Sadollahkhani, Azar
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.
    Li, Yuanyuan
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Centres, Wallenberg Wood Science Center. KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology.
    Leandri, Valentina
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Gardner, James M.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Kloo, Lars
    KTH, School of Chemical Science and Engineering (CHE), Centres, Centre of Molecular Devices, CMD.
    Mechanistic Insights from Functional Group Exchange Surface Passivation: A Combined Theoretical and Experimental Study2019In: ACS APPLIED ENERGY MATERIALS, ISSN 2574-0962, Vol. 2, no 4, p. 2723-2733Article in journal (Refereed)
    Abstract [en]

    Four different functional groups including amino (-NH2), phosphine (-PH2), hydroxyl (-OH), and thiol (-SH) were combined with POSS (polyhedral oligomeric silsesquioxane) molecules to investigate how functional groups affect the surface passivation of POSS systems. Results from density-functional theory (DFT) calculations indicate that functional group amino (-NH2) with adsorption energy 86 (56) kJ mol(-1) is consistently better than that of thiol (-SH) with adsorption energy 68 (43) kJ mor(-1) for different passivation mechanisms. Theoretical studies on the analogous POSS-OH and POSS-PH2 systems show similar adsorption energies. Two of the systems were also investigated experimentally; aminopropyl isobutyl POSS (POSS-NH2) and mercaptopropyl isobutyl POSS (POSS-SH) were applied as passivation materials for MAPbI(3) (MA = methylammonium) perovskite and (FA)(0.85)(MA)(0.15)Pb(I-3)(0.85)(Br-3)(0)(.15)(FA = formamidinium) perovskite films. The same conclusion was drawn based on the results from contact angle studies, X-ray diffraction (XRD), and the stability of solar cells in ambient atmosphere, indicating the vital importance of choice of functional groups for passivation of the perovskite materials.

  • 11.
    Zhang, Wei
    et al.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Wang, Linqin
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Organic chemistry.
    Guo, Yu
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Zhang, Biaobiao
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Organic chemistry.
    Leandri, Valentina
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Xu, Bo
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Organic chemistry.
    Li, Zhuofeng
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Gardner, James M.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Sun, Licheng
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Organic chemistry.
    Kloo, Lars
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Single crystal structure and opto-electronic properties of oxidized Spiro-OMeTAD2020In: Chemical Communications, ISSN 1359-7345, E-ISSN 1364-548XArticle in journal (Refereed)
    Abstract [en]

    Single crystals of Spiro(TFSI)2 were grown, the optical and electronic properties were characterized and compared with neutral Spiro-OMeTAD. Density-functional theory was used to get insights into binding and band structure properties. The flat valence bands indicate a rather limited orbital overlap in Spiro(TFSI)2.

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