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Role of self-assembled molecules’anchoring groups for surface defect passivation and dipole modulation in inverted perovskite solar cells

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Chinese Physics B 2024年第10期33卷 108-115页

作者： Xiaoyu Wang Muhammad Faizan Kun Zhou Xinjiang Wang Yuhao Fu Lijun Zhang key laboratory of superhard materials College of PhysicsJilin UniversityChangchun 130012China State key laboratory of Integrated Optoelectronics Key Laboratory of Automobile Materials of MOECollege of Materials Science and EngineeringJilin UniversityChangchun 130012China

Inverted perovskite solar cells have gained prominence in industrial advancement due to their easy fabrication,low hysteresis effects,and high *** these advantages,their efficiency is currently limited by excessive defects and poor carrier transport at the perovskite-electrode interface,particularly at the buried interface between the perovskite and transparent conductive oxide(TCO).Recent efforts in the perovskite community have focused on designing novel self-assembled molecules(SAMs)to improve the quality of the buried ***,a notable gap remains in understanding the regulation of atomic-scale interfacial properties of SAMs between the perovskite and TCO *** understanding is crucial,particularly in terms of identifying chemically active anchoring *** this study,we used the star SAM([2-(9H-carbazol-9-yl)ethyl]phosphonic acid)as the base structure to investigate the defect passivation effects of eight common anchoring groups at the perovskite-TCO *** findings indicate that the phosphonic and boric acid groups exhibit notable *** groups fulfill three key criteria:they provide the greatest potential for defect passivation,exhibit stable adsorption with defects,and exert significant regulatory effects on interface *** anchoring groups exhibit enhanced passivation capabilities for defect energy levels due to their superior Lewis base properties,which effectively neutralize local charges near *** various defect types,iodine vacancies are the easiest to passivate,whereas iodine-substituted lead defects are the most challenging to *** study provides comprehensive theoretical insights and inspiration for the design of anchoring groups in SAMs,contributing to the ongoing development of more efficient inverted perovskite solar cells.

关键词： inverted perovskite solar cell defect passivation self-assembled molecule interface engineering first-principles calculation

Pressure-induced emission(PIE)in halide perovskites toward promising applications in scintillators and solid-state lighting

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Aggregate 2024年第1期5卷 9-15页

作者： Wenya Zhao Guanjun Xiao Bo Zou State key laboratory of superhard materials College of PhysicsJilin UniversityChangchunChina

High-pressure chemistry has provided a huge boost to the development of scientific ***-induced emission(PIE)in halide perovskites is gradually showing its unique charm in both pressure sensing and optoelectronic device ***,the PIE retention of halide perovskites under ambient conditions is of great commercial ***,we mainly focus on the potential applications of PIE and PIE retention in metal halide perovskites for scintillators and solid-state *** on the performance requirements of scintillator and single-component white light-emitting diodes(WLEDs),the significance of PIE and PIE retention is critically clarified,aiming to design and synthesize materials used for high-performance optoelectronic *** perspective not only demonstrates promising applications of PIE in the fields of scintillators and WLEDs,but also provides potential applications in display imaging and anti-counterfeiting of PIE ***,solving the scientific disputes that exist under ambient conditions is also simply discussed as an outlook by introducing high-pressure dimension to produce PIE.

关键词： halide perovskites high pressure light-emitting diode pressure-induced emission scintillators solidstate lighting

Superconducting ternary hydrides: progress and challenges

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national Science Review 2024年第7期11卷 47-61页

作者： Wendi Zhao Xiaoli Huang Zihan Zhang Su Chen Mingyang Du Defang Duan Tian Cui Institute of High Pressure Physics School of Physical Science and Technology Ningbo University State key laboratory of superhard materials College of Physics Jilin University

Since the discovery of the high-temperature superconductors H3S and LaH10under high pressure,compressed hydrides have received extensive attention as promising candidates for room-temperature superconductors. As a result of current high-pressure theoretical and experimental studies, it is now known that almost all the binary hydrides with a high superconducting transition temperature（Tc） require extremely high pressure to remain stable, hindering any practical application. In order to further lower the stable pressure and improve superconductivity, researchers have started exploring ternary hydrides and had many achievements in recent years. Here, we discuss recent progress in ternary hydrides, aiming to deepen the understanding of the key factors regulating the structural stability and superconductivity of ternary hydrides, such as structural motifs, bonding features, electronic structures, electron–phonon coupling, ***, the current issues and challenges of superconducting ternary hydrides are presented, together with the prospects and opportunities for future research.

关键词： high pressure ternary hydrides conventional superconductivity electron–phonon coupling

Pressure effects on metal/covalent-organic frameworks:structural and optical properties

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Science China Chemistry 2024年第9期67卷 2890-2903页

作者： Yixuan Wang Yunfeng Yang Xinyi Yang Bo Zou Synergetic Extreme Condition High-Pressure Science Center State Key Laboratory of Superhard MaterialsCollege of PhysicsJilin UniversityChangchun 130012China

Metal-organic frameworks(MOFs)and covalent organic frameworks(COFs)with highly ordered porous structure,tunable bandgap,large specific surface area and structural diversity,provide an appealing platform for the development of stimulus response,sensing,imaging and *** various tuning methods,pressure engineering using the diamond anvil cell is a highly powerful in-situ technique,which can efficiently modulate the structural and optical properties of MOFs/*** is beyond the realization of traditional chemical *** review outlines the research progress in the experimentoriented discovery of new phases or unique properties under high pressure,including phase transition,abnormal compression,photoluminescence(PL)discoloration and ***,the improvement of PL quantum yield in MOFs could be achieved by pressure-treated engineering and hydrogen-bonding cooperativity *** also propose and establish the relationship between structure and optical properties under high ***,the challenge and outlook of the current fields are *** hope that this review will supply guidance for comprehending the development of high-pressure MOF/COF-related research fields,and offer novel strategies for designing more high-performance MOF/COF materials to ultimately expand their applications.

关键词： metal/covalent-organic frameworks pressure engineering phase transition abnormal compressive behaviors piezochromic behaviors emission enhancement

Influence of Local Cation Order on Electronic Structure and Optical Properties of Cation-Disordered Semiconductor AgBiS_(2)

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Chinese Physics Letters 2024年第10期41卷 61-69页

作者： Xiaoyu Wang Muhammad Faizan Yuhao Fu Kun Zhou Yilin Zhang Xin He David J.Singh Lijun Zhang State key laboratory of superhard materials College of PhysicsJilin UniversityChangchun 130012China State key laboratory of Integrated Optoelectronics Key Laboratory of Automobile Materials of MOECollege of Materials Science and EngineeringJilin UniversityChangchun 130012China Department of Physics and Astronomy University of MissouriColumbiaMissouri 65211-7010USA

Site disorder exists in some practical semiconductors and can significantly impact their intrinsic properties both beneficially and ***,the uncertain local order and structure pose a challenge for experimental and theoretical ***,it hinders the investigation of the effects of the diverse local atomic environments resulting from the site *** employ the special quasi-random structure method to perform first-principles research on connection between local site disorder and electronic/optical properties,using cationdisordered AgBiS_(2)(rock salt phase)as an *** predict that cation-disordered AgBiS_(2)has a bandgap ranging from 0.6 to 0.8 eV without spin-orbit coupling and that spin-orbit coupling reduces this by approximately 0.3 *** observe the effects of local structural features in the disordered lattice,such as the one-dimensional chain-like aggregation of cations that results in formation of doping energy bands near the band edges,formation and broadening of band-tail states,and the disturbance in the local electrostatic potential,which significantly reduces the bandgap and *** influence of these ordered features on the optical properties is confined to alterations in the bandgap and does not markedly affect the joint density of states or optical *** study provides a research roadmap for exploring the electronic structure of site-disordered semiconductor materials,suggests that the ordered chain-like aggregation of cations is an effective way to regulate the bandgap of AgBiS_(2),and provides insight into how variations in local order associated with processing can affect properties.

关键词： stability. structure ordered

Clathrate metal superhydrides under high-pressure conditions: enroute to room-temperature superconductivity

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national Science Review 2024年第7期11卷 33-46页

作者： Ying Sun Xin Zhong Hanyu Liu Yanming Ma key laboratory of Material Simulation Methods&Software of Ministry of Education College of Physics Jilin University State key laboratory of superhard materials College of PhysicsJilin University International Center of Future Science Jilin University

Room-temperature superconductivity has been a long-held dream of mankind and a focus of considerable interest in the research field of superconductivity. Significant progress has recently been achieved in hydrogen-based superconductors found in superhydrides（hydrides with unexpectedly high hydrogen contents） that are stabilized under high-pressure conditions and are not capturable at ambient *** particular interest is the discovery of a class of best-ever-known superconductors in clathrate metal superhydrides that hold the record for high superconductivity(e.g. Tc= 250–260 K for LaH10) among known superconductors and have great promise to be those that realize the long-sought room-temperature superconductivity. In these peculiar clathrate superhydrides, hydrogen forms unusual ‘clathrate’ cages containing encaged metal atoms, of which such a kind was first reported in a calcium hexa-superhydride（CaH6） showing a measured high Tcof 215 K under a pressure of 170 GPa. In this review, we aim to offer an overview of the current status of research progress on the clathrate metal superhydride superconductors,discuss the superconducting mechanism and highlight the key features（e.g. structure motifs, bonding features, electronic structure, etc.） that govern the high-temperature superconductivity. Future research direction along this line to find room-temperature superconductors will be discussed.

关键词： clathrate superhydrides high-temperature superconductivity high-pressure conditions crystal structure prediction

Electrolyte-gated SrCoO_(x) FET sensor for highly sensitive detecting pH in extreme alkalinity solution

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Nano Research 2024年第4期17卷 3079-3086页

作者： Han Zhou Gaocan Qi Wenbin Li Yuhang Wang Zhihao Yuan School of materials Science and Engineering Tianjin Key Lab of Photoelectric Materials&Devicesand Key Laboratory of Display Materials and Photoelectric Devices(Ministry of Education)Tianjin University of TechnologyTianjin 300384China

The pH monitoring is significantly important in chemical industry,biological process,and pollution ***,it remains a great challenge to measure pH in extreme alkalinity ***,we employ an electrolyte-gated field-effect-transistor(FET)strategy using non-stoichiometric SrCoO_(x) with rich oxygen-vacancy defects as channel materials for detecting extreme *** corresponding channel can provide effective oxygen-ion-migration sites for reversible transformation of OH-↔O_(2)-+H^(+)driven by electric *** resultant electrolyte-gated FET sensor exhibits a sensitive linear response to high concentrations of alkaline solution,1–20 ***,the sensor has the ability to directly indicate the pH values ranging from 14.0 to 17.0 in consideration of ion-activity coefficient *** work offers a great possibility for directly detecting base concentration as well as pH values in extreme alkaline solutions.

关键词： field-effect-transistor(FET) pH sensor extreme alkaline solution SrCoO_(x) oxygen-ion migration

Pressure generation under deformation in a large-volume press

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Chinese Physics B 2024年第9期33卷 622-626页

作者： Saisai Wang Xinyu Zhao Kuo Hu Bingtao Feng Xuyuan Hou Yiming Zhang Shucheng Liu Yuchen Shang Zhaodong Liu Mingguang Yao Bingbing Liu State key laboratory of superhard materials Synergetic Extreme Condition User FacilityCollege of PhysicsJilin UniversityChangchun 130012China College of Earth Sciences Jilin UniversityChangchun 130012China

Deformation can change the transition pathway of materials under high pressure,thus significantly affects physical and chemical properties of ***,accurate pressure calibration under deformation is challenging and thereby causes relatively large pressure uncertainties in deformation experiments,resulting in the synthesis of complex multiphase ***,pressure generations of three types of deformation assemblies were well calibrated in a Walker-type largevolume press(LVP)by electrical resistance measurements combined with finite element simulations(FESs).Hard Al_(2)O_(3) or diamond pistons in shear and uniaxial deformation assemblies significantly increase the efficiency of pressure generation compared with the conventional quasi-hydrostatic *** uniaxial deformation assembly using flat diamond pistons possesses the highest efficiency in these deformation *** finding is further confirmed by stress distribution analysis based on *** this deformation assembly,we found shear can effectively promote the transformation of C60 into diamond under high pressure and realized the synthesis of phase-pure diamond at relatively moderate pressure and temperature *** present developed techniques will help improve pressure efficiencies in LVP and explore the new physical and chemical properties of materials under deformation in both science and technology.

关键词： shear/uniaxial deformation pressure calibration finite element simulations large- volume press high pressure

Unveiling the pressure-driven metal–semiconductor–metal transition in the doped TiS_(2)

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Chinese Physics B 2024年第6期33卷 63-67页

作者：陈佳骏吕心邓李思敏但雅倩黄艳萍崔田 Institute of High Pressure Physics School of Physical Science and TechnologyNingbo UniversityNingbo 315211China State key laboratory of superhard materials College of PhysicsJilin UniversityChangchun 130012China

Conventional theories expect that materials under pressure exhibit expanded valence and conduction bands,leading to increased electrical ***,we report the electrical properties of the doped 1T-TiS_(2) under high pressure by electrical resistance investigations,synchrotron x-ray diffraction,Raman scattering and theoretical *** to 70 GPa,an unusual metal-semiconductor-metal transition *** first-principles calculations suggest that the observed anti-Wilson transition from metal to semiconductor at 17 GPa is due to the electron localization induced by the intercalated Ti *** electron localization is attributed to the strengthened coupling between the doped Ti atoms and S atoms,and the Anderson localization arising from the disordered *** pressures exceeding 30.5 GPa,the doped TiS_(2) undergoes a re-metallization transition initiated by a crystal structure phase *** assign the most probable space group as P2_(1)2_(1)2_(1).Our findings suggest that materials probably will eventually undergo the Wilson transition when subjected to sufficient pressure.

关键词： high pressure transition metal dichalcogenides doped TiS_(2) electronic phase transition