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passivation of PEA^(+) to MAPbI_(3) (110) surface states by first-principles calculations

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Chinese Physics B 2021年第4期30卷 438-443页

作者： Wei Hu Ying Tian Hong-Tao Xue Wen-Sheng Li Fu-Ling Tang School of Materials Science and Engineering Lanzhou University of TechnologyLanzhou 730050China State Key Laboratory of Advanced Processing and Recycling of Nonferrous Metals Lanzhou University of TechnologyLanzhou 730050China Department of Materials Engineering Lanzhou Institute of TechnologyLanzhou 730050China

The MAPbI_(3)(110) surface with low indices of crystal face is a stable and highly compatible photosensitive *** the electronic states on the surface can be detrimental to the photovoltaic efficiency of the device,they should be ***(PEA^(+)),as a molecular ligand,has been widely used in continuous degradation and interfacial charge recombination experiments,and has satisfactory performance in improving surface ***,we construct an adsorption model of MAPbI_(3) with small molecules,calculating the lattice structure and electronic properties of PEA^(+)-adsorbed MAPbI_(3)(110) *** is found that PEA^(+) as apassivator can effectively weaken the electronic states and regulate the band gap of the MAPbI_(3)(110) *** and after adding the passivator,the peak value of electronic state densities at MAPbI_(3)(110) surface is reduced by about 50%,and the band gap is apparently ***,by comparing the Bader atomic charge and spatial charge distributions before and after PEA^(+)’s adsorption on the surface of MAPbI_(3),we observe a substantial change of PEA^(+) charges,which suggests the surface states have been passivated by PEA^(+).

关键词： first-principles calculations surface states passivation

passivation agent with dipole moment for surface modification towards efficient and stable perovskite solar cells

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Journal of Energy Chemistry 2022年第1期31卷 55-61,I0003页

作者： Ge Wang Chen Wang Yajun Gao Shanpeng Wen Roderick C.I.MacKenzie Liuxing Guo Wei Dong Shengping Ruan College of Electronic Science&Engineering Jilin UniversityChangchun 130012JilinChina State Key Laboratory on Integrated Optoelectronics Jilin UniversityChangchun 130012JilinChina State Key Laboratory of Supramolecular Structure and Materials College of ChemistryJilin UniversityChangchun 130012JilinChina KAUST Solar Center(KSC) Physical Sciences and Engineering Division(PSE)King Abdullah University of Science and Technology(KAUST)Thuwal 23955-6900Saudi Arabia Faculty of Engineering The University of NottinghamUniversity ParkNottingham NG72RDUnited Kingdom

Recently,there has been renewed interest in interface engineering as a means to further push the performance of perovskite solar cells closer to the Schockly-Queisser ***,for the first time we employ a multi-functional 4-chlorobenzoic acid to produce a self-assembled monolayer on a perovskite *** this interlayer we observe passivation of perovskite surface defects and a significant suppression of non-radiative charge ***,at the surface of the interlayer we observe,charge dipoles which tune the energy level alignment,enabling a larger energetic driving force for hole *** perovskite surface becomes more hydrophilic due to the presence of the ***,we observe an improvement in open-circuit voltage from 1.08 to 1.16 V,a power conversion efficiency improvement from 18%to 21%and an improved stability under ambient *** work highlights the potential of SAMs to engineer the photo-electronic properties and stability of perovskite interfaces to achieve high-performance light harvesting devices.

关键词： 4-Chlorobenzoic acid Interface engineering passivation Surface dipole Perovskite solar cells

passivation of PEA^(+)to CsPbI_(3)(110)Surface States:From the First Principles Calculations

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Journal of Renewable Materials 2023年第3期11卷 1293-1301页

作者： Wei Hu Fengjuan Si Hongtao Xue Wensheng Li Jun Hu Fuling Tang School of Materials Science and Engineering State Key Laboratory of Advanced Processing and Recycling of Nonferrous MetalsLanzhou University of TechnologyLanzhou730050China Department of Materials Engineering Lanzhou Institute of TechnologyLanzhou730050China School of Peili Mechanical Engineering Lanzhou City CollegeLanzhou730070China School of Chemical Engineering Northwest UniversityXi’an710069China

This work investigates the effect of passivation on the electronic properties of inorganic perovskite CsPbI_(3)materials by using first-principles calculations with density functional theory(DFT).The passivation effect after the addition of Phenylethylamine(PEA+)molecule to CsPbI_(3)(110)surface is *** results of density of states(DOS)calculations show that the CsPbI_(3)(110)surface model with I atom terminated reveals new electronic DOS peaks(surface states)near the Fermi *** surface states are mainly due to the contribution of I-5p orbital and are harmful to the CsPbI_(3)-based solar cells because they reduce the photoelectric conversion *** surface states near the Fermi level are significantly reduced,and the decline rate reaches 38.8%with the addition with PEA+molecule to the CsPbI3(110)surface.

关键词： First-principles calculations surface states passivation

passivation kinetics of Mg-Nd-Gd-Zn-Zr(EV31A)and Mg-Y-Nd-Gd-Zr(WE43C)in NaOH solutions

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Journal of Magnesium and Alloys 2017年第3期5卷 254-270页

作者： Jakraphan Ninlachart Krishnan S.Raja Chemical and Materials Engineering University of IdahoMoscowID 83844-1021USA

passivation kinetics of two Mg-RE alloys,such as Mg-Nd-Gd-Zn-Zr(EV31A),and Mg-Y-Nd-Gd-Zr(WE43C)were investigated in two different heat treated conditions(solution treated and overaged)in 0.01-1.0 M NaOH solutions under potentiostatic *** reaction order was observed in dilute NaOH which transitioned to positive values as the passivation time increased and in the 1 M NaOH as *** passive layers showed platelet morphology and the size of the platelets decreased with increase in the NaOH *** hydrogen evolution reaction(HER)kinetics was not improved on the passive layer covered surface of the Mg-RE alloys in contrast to the improvements reported on the hydroxide covered pure *** electrochemical impedance increased with increase in the NaOH concentration in the solution treated condition of both Mg-RE alloys,whereas the overaged EV31A alloy showed a reverse *** passive layer of EV31A showed almost 100%higher charge carrier density than the film formed on the WE43C in the overaged condition.A better passivation behavior was observed in the solution treated condition than that in the overaged condition which could be attributed to the uniform distribution of the RE elements in the solution treated *** WE43C alloy revealed better corrosion resistance in the alkaline solution than the EV31A alloy.

关键词： Magnesium rare earth alloy passivation Alkaline solution Hydrogen evolution

Surface passivation of Perovskite Solar Cells Toward Improved Efficiency and Stability

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Nano-Micro Letters 2019年第3期11卷 240-248页

作者： Zhiqi Li Jiajun Dong Chunyu Liu Jiaxin Guo Liang Shen Wenbin Guo State Key Laboratory on Integrated Optoelectronics College of Electronic Science and EngineeringJilinUniversity2699Qianjin StreetChangchun130012People’s Republic of China State Key Laboratory of Superhard Materials Jilin University2699 Qianjin StreetChangchun130012People’s Republic of China

The advancement of perovskite solar cells(PVSCs)technology toward commercialized promotion needs high efficiency and optimum *** introducing a small molecular material such as tetratetracontane(TTC,CH3(CH2)42CH3)at the fullerene(C60)/perovskite interface of planar p-i-n PVSCs,we significantly reduced the interfacial traps,thereby suppressing electron recombination and facilitating electron ***,an improved efficiency of 20.05% was achieved with a high fill factor of 79.4%,which is one of the best performances for small molecular-modified ***,the hydrophobic TTC successfully protects the perovskite film from water *** a result,we realized a better long-term stability that maintains 87% of the initial efficiency after continuous exposure for 200 h in air.

关键词： Perovskite solar cells Surface passivation Charge transport Surface defect

Comparative study on the passivation layers of copper sulphide minerals during bioleaching

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International Journal of Minerals,Metallurgy and Materials 2012年第10期19卷 886-892页

作者： Kai-bin Fu Hai Lin Xiao-lan Mo Han Wang Hong-wei Wen Zi-long Wen School of Civil and Environmental Engineering University of Science and Technology Beijing Beijing 100083 China Key Laboratory of Solid Waste Treatment and Resource Recycle (Ministry of Education) Southwest University of Science and Technology Mianyang 621010 China

The bioleaching of copper sulphide minerals was investigated by using A. ferrooxidans ATF6. The result shows the preferential order of the minerals bioleaching as djurleite〉bomite〉pyritic chalcopyrite〉covellite〉porphyry chalcopyfite. The residues were characterized by X-ray diffraction （XRD） and scanning electron microscopy （SEM）. It is indicated that jarosite may not be responsible for hindered disso- lution. The elemental sulfur layer on the surface of pyritic chalcopyrite residues is cracked. The compact surface layer of porphyry chalcopy- rite may strongly hinder copper extraction. X-ray photoelectron spectroscopy （XPS） further confirms that the passivation layers of covellite, pyritic chalcopyrite, and porphyry chalcopyrite are copper-depleted sulphide Cu4S11, S8, and copper-rich iron-deficient polysulphide CtuFe2S9, resoectivelv. The ability of these oassivation layers was found as Cu4Fe2S9〉Cu4S11〉S8〉iarosite.

关键词： copper ore treatment copper sulphide bioleaching passivation

Electrochemical adsorption and passivation on gold surface in alkaline thiourea solutions

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Rare Metals 2020年第8期39卷 951-958页

作者： Wen-Juan Li He Zhou An-Ping Bai Yong-Sheng Song Liu-Lu Cai Shui-Lin Zheng Qi-Dong Zhang Song Cao School of Chemical and Environmental Engineering China University of Mining and Technology(Beijing)Beijing 100083China GRIMAT Engineering Institute Co. Ltd.(GRIMAT)Beijing 101407China National Engineering Laboratory of Biohydrometallurgy GRINM Resources and Environment Tech.Co.LtdBeijing 101407China Beijing Vocational College of Labour and Social Security Beijing 102200China

An electrochemical method was used to examine Au surface absorption and passivation under the most commonly employed pH conditions in an alkaline Au leaching *** polarization at different pH values was obtained through the current step *** pH 10,no absorption layer was *** the pH was increased to 11,an absorption layer was formed through the Au electrode *** pH 12,the entire system could not be stabilized,even after long durations because of the thiourea oxidation and *** samples were analyzed by scanning electron microscopy(SEM),energy-dispersive X-ray spectroscopy(EDS),and atomic force microscopy(AFM).AFM observations of the Au plating surface and SEM-EDS analyses for the Au-coated graphite surface indicated that a passivation membrane was formed on the Au surface after its use in the alkaline thiourea Au leaching ***-step leaching was used to confirm the conclusions drawn from the experimental *** twostage experimental results further confirmed the existence of a passivation membrane.

关键词： Alkaline thiourea Gold Electrochemical adsorption passivation

Synergistic Effect of Mo, W, Mn and Cr on the passivation Behavior of a Fe-Based Amorphous Alloy Coating

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Acta Metallurgica Sinica(English Letters) 2018年第3期31卷 308-320页

作者： Wan-Ping Tian Hong-Wang Yang Suo-De Zhang School of Materials Science and Engineering Shenyang University of Technology Shenyang National Laboratory for Materials Science Institute of Metal Research Chinese Academy Sciences

In this work,the electrochemical behaviors of SAM2X5 Fe-based amorphous alloy coating and hard chromium coating were comparatively studied in 3.5 wt% NaCl *** comparison with the hard chromium coating,the SAM2X5 coating exhibited a wider and stable passive region with lower passive current density in the potentiodynamic polarization and showed a considerably lower current density at different anodic potentials in the potentiostatic *** order to understand the passivation mechanism of the Fe-based amorphous coating,the components of the passive films formed at various polarization potentials were examined by X-ray photoelectron *** synergistic effect of Mo,W,Mn and Cr in the passive films was systemically *** has been revealed that Mo and W facilitate the formation of compact and stable Cr2O3 passive film at lower potentials,and the substantial enrichment of Mn in the passive film enhances the passivation ability at relatively higher *** deep understanding of the passivation characteristics in multicomponent alloy systems could provide a guide for the design of corrosion-resistant amorphous alloy coatings for engineering applications.

关键词： Amorphous alloy Metallic coating passivation Surface film X-ray photoelectronspectroscopy (XPS)

Enhancing General Corrosion Resistance of Biomedical High Nitrogen Nickel-Free Stainless Steel by Nitric Acid passivation

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Acta Metallurgica Sinica(English Letters) 2020年第2期33卷 307-312页

作者： Yixun Yang Qingchuan Wang Jun Li Lili Tan Ke Yang Institute of Metal Research Chinese Academy of SciencesShenyang 110016China School of Materials Science and Engineering University of Science and Technology of ChinaShenyang 110016China

A systematic study of nitric acid passivation was investigated to enhance the general corrosion resistance of biomedical high-nitrogen nickel-free stainless steels(HNSs).After passivation,the corrosion rate of HNS could dramatically reduce to 1/20 of the untreated in 37℃0.9 wt% NaCl ***,the passive film on HNS was analyzed by X-ray photoelectron *** was found that chromium enrichment in the passive film and nitrogen enrichment in the film/metal interface contributed to the improvement in general corrosion resistance of HNS.

关键词： Stainless steel Nitric acid passivation General corrosion Passive film