Article
Chemistry, Multidisciplinary
Mahdad Mohammadi, Ruiwen Xie, Niloofar Hadaeghi, Aldin Radetinac, Alexey Arzumanov, Philipp Komissinskiy, Hongbin Zhang, Lambert Alff
Summary: This study demonstrates that the absorption and reflection edges of SrV1-xMoxO3 solid solution can be shifted to the edges of the visible light spectrum, making it a potential alternative to indium tin oxide (ITO) with extremely low sheet resistance. The optimum composition with x = 0.5 shows a resistivity of 32 mu omega cm and transmittance above 84% across the visible spectrum. The shift of the plasma frequency is governed by the interplay of d-band filling and electronic correlations. This research contributes to the understanding of highly conducting perovskites for sustainable transparent conductors and emergent plasmonics.
ADVANCED MATERIALS
(2023)
Article
Chemistry, Physical
Pamela Machado, Roger Guzman, Ramon J. . Morera, Jordi Alcala, Anna Palau, Wu Zhou, Mariona Coll
Summary: The need for highly performant and stable p-type transparent electrodes based on abundant metals is driving research on perovskite oxide thin films. Cost-efficient and scalable solution-based techniques are being explored to prepare these materials and extract their full potential.
CHEMISTRY OF MATERIALS
(2023)
Review
Materials Science, Multidisciplinary
Xin Chen, Chengcheng Zhao, Kai Yang, Shiyi Sun, Jinxin Bi, Ningrui Zhu, Qiong Cai, Jianan Wang, Wei Yan
Summary: Lithium-sulfur (Li-S) batteries have received increasing interest due to their high theoretical energy density, low cost, and environmental friendliness. Conducting polymers (CPs) show great potential in Li-S batteries as they can facilitate electron transfer, buffer volumetric changes, and adsorb polysulfides (LiPSs) when doped with heteroatoms. This review introduces various CPs and their application potential, summarizes the research progress in different components of Li-S batteries, and comprehensively discusses the application perspective of CPs in Li-S batteries.
ENERGY & ENVIRONMENTAL MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Mathieu Mirjolet, Mikko Kataja, Tommi K. Hakala, Philipp Komissinskiy, Lambert Alff, Gervasi Herranz, Josep Fontcuberta
Summary: Transparent and metallic oxides based on 3d and 4d metals show promising potential for plasmonics research. By studying SrNbO3 and SrVO3 thin films, researchers have identified new opportunities for engineering plasmons, such as achieving plasmon resonance through oblique light incidence and exploiting charge density gradients on film surfaces.
ADVANCED OPTICAL MATERIALS
(2021)
Review
Chemistry, Physical
Dingyi Zhang, Wenhe Yu, Lu Zhang, Xiangyang Hao
Summary: This review summarizes the excellent performance and low cost of the new aluminum-doped zinc oxide (AZO) film, which is expected to replace the mature indium-doped tin oxide (ITO) film. The structure, optoelectronic properties, and conductive mechanism of AZO thin films are detailed. The main preparation processes, advantages and disadvantages, and application fields of AZO thin films are discussed.
Review
Engineering, Environmental
Pengfei Qi, Yan Wang, Jianqiang Zeng, Kunyan Sui, Jian Zhao
Summary: This review summarizes recent advances in the removal of antimony from water by promising materials, including the relationship between the chemical properties of antimony species and their removal mechanisms. It also reviews the typical features, preparation procedures, performance, relative merits, challenges, and perspectives of these materials. Additionally, the removal of antimony species by new-born poly(ionic liquid)s and imprinted polymers is briefly presented.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Energy & Fuels
John O'Sullivan, Matthew Wright, Xinya Niu, Poppy Miller, Peter R. Wilshaw, Ruy S. Bonilla
Summary: This work proposes a novel transparent conducting electrode (TCE) based on electrostatically doped graphene monolayers to overcome the limitations of indium-based TCEs in perovskite/silicon tandem cells. The electrode utilizes a thin film dielectric charged and interfaced to a graphene film, allowing for modulation of charge carriers in graphene through electrostatic doping. Experimental results demonstrate that short-duration dielectric charging can significantly reduce the sheet resistance of graphene without impacting the transmission of light. The deposition of negative electrostatic charge enables precise tuning of charge concentration from n-type to p-type.
PROGRESS IN PHOTOVOLTAICS
(2023)
Article
Materials Science, Multidisciplinary
Wanzhong Li, Ting Bai, Qianqian Zhang, Jingbing Liu, Kailing Zhou, Hao Wang
Summary: Electrochromic (EC) batteries have great potential in applications such as smart windows and wearable electronics. However, the lack of stable electrolyte and matching EC electrodes remains a challenge for achieving high working voltage window and energy density. In this study, a highly transparent ion-conducting film (ICF) was used to develop a rechargeable EC battery. The ICF exhibited high optical transparency and ionic conductivity. An electrochromic battery (ICF-ECB) was fabricated using the ICF, with Li4Ti5O12 (LTO) and LiMn2O4 (LMO) as the EC layer and counter electrode, respectively. The ICF-ECB showed high energy storage performance, cycling stability, and a reversible color transition between discharge and charged states, providing real-time information on the energy level and work status of the device.
JOURNAL OF MATERIALS CHEMISTRY C
(2023)
Review
Chemistry, Physical
Sapna Sinha, Jamie H. Warner
Summary: Transmission electron microscopy (TEM) is a vital tool for studying nanomaterials at the atomic level, with graphene playing a key role in facilitating the characterization of other materials and understanding their properties and interactions. The review highlights the use of TEM with graphene as a substrate for studying a wide range of nanomaterials, discussing the challenges and potential engineering applications in the future.
Article
Chemistry, Multidisciplinary
Beining Li, Zhenjiang Li, Ido Cooperstein, Wenze Shan, Shuaipeng Wang, Benxue Jiang, Long Zhang, Shlomo Magdassi, Jin He
Summary: This study presents a high-resolution 3D printing method for transparent nanoporous glass, combining transparent photo-curable sol-gel printing compositions with digital light processing (DLP) technology. Multi-component glass with complex shapes, high spatial resolutions, and multi-oxide chemical compositions are successfully fabricated using DLP printing and subsequent sintering process. The printed glass objects exhibit high transmittance and can be easily functionalized for various applications.
Article
Chemistry, Physical
Ke-Ding Li, Po-Wen Chen, Kao-Shuo Chang
Summary: In this study, two different transparent conducting oxides (TCOs), ITO and IZTO, were compared for their transparent conducting films fabrication processes at different temperatures. It was found that IZTO-based ECDs exhibited higher optical transmittance modulation compared to ITO-based ECDs. The investigation also included electrochromic WO3 films deposited on both ITO and IZTO-based ECDs using vacuum cathodic arc plasma (CAP).
Article
Physics, Applied
Xuefen Cai, Su-Huai Wei
Summary: Understanding the band structure and physical origin of the unique properties of transparent conducting materials is crucial for future design and development in optoelectronic devices.
APPLIED PHYSICS LETTERS
(2021)
Review
Energy & Fuels
Sandeep Kumar Maurya, Hazel Rose Galvan, Gaurav Gautam, Xiaojie Xu
Summary: This review discusses the different classes of transparent conducting materials (TCMs), including metal oxides, metal nanowire networks, carbon-material-based TCMs (graphene and carbon nanotube networks), and conjugated conductive polymers (PEDOT:PSS). It covers the fundamental electrical and optical properties, fabrication methods, applications in solar cells, as well as current challenges and potential future research directions.
Review
Materials Science, Multidisciplinary
Sultan Ahmed, Ahsan Ahmed, D. Baba Basha, Shahir Hussain, Islam Uddin, M. A. Gondal
Summary: With the depletion of fossil fuels and increasing energy demand, renewable energy sources and efficient energy storage technologies are gaining attention. Supercapacitors (SCs), despite having lower energy density than commercial batteries, are considered potential energy storage devices due to their compact size, excellent power management, long lifespan, high capacity, and throughput. Conducting polymers (CPs) have been employed as SC electrode materials due to their ease of synthesis, conductivity, and flexibility. However, their sole use results in low specific capacitance and poor cycle stability, which can be improved by combining them with nanomaterials like metal oxides and carbon forms.
Article
Optics
Chaoquan Hu, Zijian Zhou, Xiaoyu Zhang, Kaiyu Guo, Can Cui, Yuankai Li, Zhiqing Gu, Wei Zhang, Liang Shen, Jiaqi Zhu
Summary: The challenge in designing far-infrared transparent conductors (FIRTC) is to achieve both high plasma absorption edge (λp) and high conductivity (o). This paper breaks the trade-off between high conductivity and plasma absorption edge by increasing the neglected constant εopt, and successfully develops the material family of FIRTC with εopt > 15 and λp > 15 μm. These FIRTC materials are mainly octahedrally-coordinated heavy-metal chalcogenides and their solid solutions with shallow-level defects, which exhibit a high εopt due to the formation of electron-deficiency multicenter bonds resulting in the great electron-polarization effect. The development of FIRTC opens up new possibilities for far-infrared optoelectronics.
LIGHT-SCIENCE & APPLICATIONS
(2023)
Article
Materials Science, Multidisciplinary
M. A. R. Griffith, S. Rufo, Alexandre C. Dias, Juarez L. F. Da Silva
Summary: In this study, a theoretical framework combining density functional theory with maximally localized Wannier functions was proposed to identify and characterize Weyl Semimetals (WSMs) compounds. By studying the stacked 3D structure of Janus-TMDs materials, it was found that some of them exhibit strong type II WSM properties, while others have weak type II WSM properties. The Weyl points in these Janus structures are widely distributed in k-space, which allows for the formation of large extended Fermi arcs on the material surface and the design of good candidates for angle-resolved photoemission spectroscopy experiments.
COMPUTATIONAL MATERIALS SCIENCE
(2023)
Article
Chemistry, Analytical
Mohmmad Khalid, Henrique A. B. Fonseca, Lucas G. Verga, Mohammad Rafe Hatshan, Juarez L. F. Da Silva, Hamilton Varela, Samaneh Shahgaldi
Summary: Exploring effective electrocatalyst for hydrogen evolution reaction (HER) is important for commercial hydrogen production. In this study, a nanostructured catalyst with Ru nanoclusters embedded in N, S co-doped carbonaceous shell was synthesized. The catalyst showed promising HER activity and exhibited a mass activity higher than commercial Pt/C in different electrolytes. Density functional theory calculations revealed that the unique structural design facilitated fast electron transfer during the catalysis. This work provides a simple approach for developing effective catalysts in the realm of HER.
JOURNAL OF ELECTROANALYTICAL CHEMISTRY
(2023)
Article
Chemistry, Physical
Juliane Fiates, Rafael H. Ratochinski, Tuanan C. Lourenco, Juarez L. F. Da Silva, Luis G. Dias
Summary: Ionic liquids (ILs) are promising materials for high-performance electrolytes in energy storage applications due to their unique properties and high electrochemical stability. However, the strong Coulombic interactions between cations and anions in ILs result in high viscosity, limiting their applications. Weakly coordinated anions-based ILs with delocalized charges improve ionic transport. Molecular dynamics simulations and density functional theory calculations reveal that fluoroalkoxyaluminate anions promote lower lifetimes and enhance the mobility of Na' ions in ILs. Ammonium-derived ILs show good performance with a theoretical electrochemical stability window above 5.0 eV.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Israel S. Torres, Juarez L. F. Da Silva, Matheus P. Lima
Summary: In this study, a surface passivation method for the α-CsPbI3(100) surface was proposed by substitutional doping with trivalent cations such as In, Sb, or Bi at the Pb sites. Based on density functional theory calculations, it was found that the preferential doping position was at surface octahedrons and there was a decrease in the bandgap due to surface states and wider optical bandgaps. Passivation with Bi atoms showed the most effective sunlight absorption compared to the 3D bulk α-CsPbI3. Furthermore, changes in doping concentration and the possibility of combining trivalent cations with other passivating mechanisms were demonstrated. Therefore, the computational results revealed a promising route for saturating perovskite surfaces.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Marionir M. C. B. Neto, Lucas G. Verga, Juarez L. F. Da Silva, Breno R. L. Galvao
Summary: Density functional theory calculations were performed to investigate the effects of single-atom Rh-dopants on the adsorption properties of OH and CO on stepped Ag(211) surfaces. The results showed that the dopant is more energetically stable when replacing more coordinated sites, but this trend is inverted in the presence of both molecules. The findings are relevant for understanding the behavior of single-atom catalysts on noble-metal surfaces.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Editorial Material
Physics, Multidisciplinary
Su-Huai Wei, Jingbi You, Xudong Yang
SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY
(2023)
Article
Chemistry, Multidisciplinary
Kasper Tolborg, Aron Walsh
Summary: The researchers investigated the tetragonal-to-cubic phase transition of ZrO2 at high temperatures using anharmonic lattice dynamics and molecular dynamics simulations. They found that the stability of cubic zirconia cannot be solely explained by anharmonic stabilization, but may also involve spontaneous defect formation and entropic stabilization, which is responsible for its superionic conductivity at elevated temperatures.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Chemistry, Physical
Zhenzhu Li, Ji-Sang Park, Alex M. M. Ganose, Aron Walsh
Summary: Polytypes formed during the growth of metal halide perovskites can affect the formation of face-sharing sequences in corner-sharing octahedral networks. The electronic properties of these structures, such as the 6H and 12R phases, are related to the fraction and stacking order of the face-sharing layers. The bandgaps of the polytypes change from indirect to direct as they evolve from pure hexagonal (2H) to cubic (3C) phases. The large band gap bowing in the CsPbI3 family is attributed to long-range electronic interactions between octahedral building blocks rather than orbital mixing at the atomic level. Carrier velocity remains high, but Fermi surface analysis shows a decrease in dimensionality from 3D to 2D in commonly observed polytypes, indicating a blocking effect and anisotropic transport, which has implications for solar cells and other optoelectronic devices.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Multidisciplinary
Seung-Jae Shin, Jamie W. W. Gittins, Matthias J. J. Golomb, Alexander C. C. Forse, Aron Walsh
Summary: The electrochemical interface of Cu-3(HHTP)(2) with an organic electrolyte was investigated using simulations and experimental measurements. The excess charges mainly formed on the organic ligand, and cation-dominated charging mechanisms led to greater capacitance. By changing the ligand, the spatially confined electric double-layer structure and self-diffusion coefficients of in-pore electrolytes were improved. The performance of MOF-based supercapacitors can be controlled by modifying the ligating group.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Adair Nicolson, Joachim Breternitz, Sean R. Kavanagh, Yvonne Tomm, Kazuki Morita, Alexander G. Squires, Michael Tovar, Aron Walsh, Susan Schorr, David O. Scanlon
Summary: Researchers predict and confirm a disordered room-temperature structure of the mixed-anion crystal Sn2SbS2I3 using a first-principles cluster expansion approach and single-crystal X-ray diffraction. The disorder reduces the bandgap from 1.8 eV at low temperature to 1.5 eV at a specific annealing temperature. Tailoring the cation disorder allows for targeted bandgap engineering, making this crystal useful for optoelectronic applications, including graded solar cells. Further investigation into the material properties associated with defect and disorder tolerance is encouraged.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Physics, Applied
Gui Wang, Zhuang Ma, Jing-Wen Jiang, Jing-kai Yang, Yi-Ling Sun, Zheng-Fang Qian, Pu Huang, Peng Zhang, Su-Huai Wei
Summary: In this study, the crystal structures, electronic structures, and optical properties of two typical alkaline-earth metal nitrides (Mg2N and Be2N) were systematically investigated using first-principles calculations. The results show that Be2N has a crystal structure with R3 over bar m symmetry, making it a two-dimensional electride with unique physicochemical properties. On the other hand, Mg2N has a crystal structure with R3m symmetry, making it a zero-dimensional electride with a semiconducting band structure. These findings provide a deeper understanding of the crystal structures and physicochemical properties of electride materials such as Be2N and Mg2N.
PHYSICAL REVIEW APPLIED
(2023)
Article
Materials Science, Multidisciplinary
Zhi-Hao Wang, Xuan-Yan Chen, Zhen Zhang, Xie Zhang, Su -Huai Wei
Summary: Cuprous halides have been studied extensively, but their ground-state structures are still debated. Molecular dynamics simulations reveal off-center displacements of Cu atoms at finite temperatures, forming large complex Cu cluster structures in the absence of accurate exchange interactions. However, these structures become unstable when exchange interactions are included. Anharmonic off-center displacements are present at finite temperatures, but zinc blende remains the most thermodynamically favorable phase. These insights are crucial for understanding the anharmonic behavior of Cu atoms in various Cu-containing compounds.
PHYSICAL REVIEW MATERIALS
(2023)
Article
Chemistry, Physical
Shanti M. Liga, Sean R. Kavanagh, Aron Walsh, David O. Scanlon, Gerasimos Konstantatos
Summary: Lead toxicity and poor stability hinder the commercialization of metal-halide perovskite solar cells. This study explores the use of Ti(IV) and Sn(IV) as alternatives to replace Pb(II), with Ti(IV) perovskites being unstable in air and Sn(IV) perovskites showing good stability in ambient conditions. The research focuses on mixed titanium-tin bromide and iodide double perovskites, finding that these mixtures exhibit higher stability at high percentages of Sn, with bromide compositions demonstrating greater stability compared to iodides.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
PedroIvo Ivo R. Moraes, Albert F. B. Bittencourt, Karla F. F. Andriani, Juarez L. F. Da Silva
Summary: In this study, the methane activation process on TM/CeO2(111) systems was investigated using density functional theory, Hubbard correction calculations, and the unity bond index-quadratic exponential potential model. The results showed that the most stable TM adatoms on CeO2(111) are those that donate more electrons to the surface, leading to the reduction of Ce cations from Ce4+ to Ce3+. The thermodynamic favorability of the first methane dehydrogenation increases with the TM period, resulting in higher reaction and dissociation energies. On the other hand, the activation energy barriers for C-H activation generally decrease with the TM period, which is attributed to the larger CH3 adsorption energy. Therefore, this study provides valuable insights into the exploration of ceria-supported transition-metal single-atom catalysts for methane activation.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Xia Liang, Johan Klarbring, William J. Baldwin, Zhenzhu Li, Gabor Csanyi, Aron Walsh
Summary: Metal halide perovskites are classified as soft semiconductors with flexible corner-sharing octahedral networks and polymorphous nature. A quantitative analysis of structural dynamics in perovskite crystals is achieved through molecular dynamics simulations. A machine learning force field is trained for methylammonium lead bromide and used to reproduce stable phases and identify symmetry-breaking effects. The structural dynamics descriptors and Python toolkit can be applied to perovskites and complex compositions.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
