Article
Chemistry, Multidisciplinary
Jeffrey M. Lipshultz, Gen Li, Alexander T. Radosevich
Summary: In the past decade, there has been rapid development in organopnictogen redox catalysis, with a focus on the atomic structure and bonding of pnictogens providing a fundamental backdrop. Key challenges and forward-looking directions in this field have been identified, showcasing the potential for new catalytic discoveries driven by the intrinsic redox reactivity of pnictogens.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Chemistry, Multidisciplinary
Mahmoud R. M. Atalla, Simone Assali, Anis Attiaoui, Cedric Lemieux-Leduc, Aashish Kumar, Salim Abdi, Oussama Moutanabbir
Summary: Semiconductor membranes have been utilized as a platform to manipulate lattice strain and bandgap energy in GeSn semiconductor alloys, leading to the fabrication of broadband photodetectors with a record wavelength cutoff of 4.6 μm integrated on silicon. Experimental tools and optimized calculations were employed to study the crystalline quality, composition uniformity, lattice strain, and electronic band structure of the investigated materials and devices, showing significant improvement in performance compared to strained epitaxial layers. This research paves the way for scalable and flexible sensing and imaging technologies by engineering transferable mid-infrared photodetectors based on silicon-compatible strained-relaxed GeSn membranes.
ADVANCED FUNCTIONAL MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Jan-Michael Mewes, Peter Schwerdtfeger
Summary: In this study, an indirect approach was developed to accurately calculate the absolute Gibbs energies of solid and liquid phases of Group 12 elements using a relativistic Hamiltonian, resulting in precise determination of melting and boiling points. The calculated mean absolute deviation for melting and boiling points was only 5% and 1% respectively, with confirmation of liquid aggregate state of Cn. Additionally, the results indicated that periodic trends in this group are primarily influenced by relativistic effects.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Multidisciplinary
Jan-Niclas Luy, Mahlet Molla, Lisa Pecher, Ralf Tonner
Summary: This study introduces a hierarchical approach of gradually removing parts of the interface to improve computational efficiency while maintaining accuracy. Benchmark testing showed that hybrid functionals are more accurate for dealing with organic interface formation, and the efficient model can provide guidance for the growth of organic layers on semiconductor surfaces.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2021)
Article
Engineering, Chemical
Tong-Chuan Li, Xiang-Jing Kong, Yabo Xie, Tao He, Guang-Rui Si, Xiang-Yu Li, Wei Wu, Minjian Zhao, Jian-Rong Li
Summary: This study functionalized IRMOF-74-IV using a ligand substitution strategy to create multivariate MOF catalysts. By adjusting the contents of the ligand and the type of metal ion, the researchers found that IRMOF-74-IV-PBHB45%-Cu exhibited the highest efficiency in photocatalytic CO2 conversion. The mixed-ligand approach used in this work allows for tailoring of existing MOFs and opens up new opportunities for their applications.
SEPARATION AND PURIFICATION TECHNOLOGY
(2022)
Review
Chemistry, Multidisciplinary
Gyudong Lee, Md. Abul Hossain, Minyoung Yoon Sung Hwa Jhung
Summary: This review discusses the preparation and applications of functionalized metal-organic frameworks (MOFs) with hydroxy (-OH) groups. MOF-OHs can be easily prepared via direct synthesis and post-synthetic modification, and they have various applications in adsorption, catalysis, sensing, etc. mainly due to the contribution of the hydroxy groups.
JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Muhammad Adib Abdillah Mahbub, Joao R. C. Junqueira, Xin Wang, Jian Zhang, Stefan Dieckhoefer, Sabine Seisel, Debanjan Das, Wolfgang Schuhmann
Summary: A facile strategy of using 2-methyl-imidazole coordinated to Bi to boost CO2 reduction to formate with high selectivity and activity is reported.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Polymer Science
Emmanuella Claudia Yibain Khokho, Fridolin Tchangnwa Nya, Alhadji Malloum, Jeanet Conradie
Summary: In this study, the electronic, optoelectronic, optical, and thermodynamic properties of the parent molecules and their derivatives formed by functionalization with chlorine and potassium atoms were investigated. The results showed that the molecules functionalized with potassium atoms had small gap energy values, making them suitable for applications in electronics. These molecules also exhibited non-centrosymmetric architecture and high performance in nonlinear optics. Therefore, the functionalized potassium molecules have potential applications in optoelectronics and photonics.
Article
Chemistry, Physical
Chenxi Li, Eliezer F. Oliveira, Xiang Zhang, Abhijit Biswas, Soumyabrata Roy, Anand B. Puthirath, Dimitry A. Ruzmetov, Mahesh R. Neupane, James D. Weil, Glen Birdwell, Tony G. Ivanov, Tanguy Terlier, Tia Gray, Harikishan Kannan, Robert Vajtai, Douglas S. Galvao, Pulickel M. Ajayan
Summary: This study reports a novel strategy to enhance the amination efficiency of diamond by using ammonia gas and UV irradiation, resulting in dominant primary amine groups. Nitrogen concentration on the diamond surface increased with HBr treatment, and the concentration of amine groups depended on the preoxidation states of hydrogenated BDD. Additionally, the treatments also resulted in carbon cleaning and surface smoothening effects on the diamond surface.
CHEMISTRY OF MATERIALS
(2022)
Article
Physics, Applied
Maciej P. Polak, Pawel Scharoch, Robert Kudrawiec
Summary: The band gap engineering of group IV semiconductors, particularly in alloys such as GeSn, has received attention for its potential applications in light emitters. This study investigates the electronic band structure of various group IV semiconductor alloys, revealing changes in the band structure and the potential for direct band gaps. The results suggest that alloying Si and Ge with other group IV elements could enhance the functionality of group IV semiconductors.
JOURNAL OF PHYSICS D-APPLIED PHYSICS
(2021)
Article
Chemistry, Physical
Xiaohang Huang, Alon Hoffman, Kai Huang
Summary: In this study, the adsorption and migration of silver on different semiconductor surfaces were investigated using density functional theory. The results indicate that the size of silver species plays a crucial role in the adsorption and migration processes, with the emergence of quasi-covalent adsorbate-adsorbate interactions as the size increases, leading to anisotropic migration barriers.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Materials Science, Multidisciplinary
Sergi Riera-Galindo, Lijia Chen, Maria Serena Maglione, Qiaoming Zhang, Stefan T. Bromley, Concepcio Rovira, Marta Mas-Torrent
Summary: This study reports the functionalization of an organic field-effect transistor (OFET) dielectric with a novel electroactive self-assembled monolayer (SAM) and explores its influence on p- and n-type OFETs. The accessibility of electronic energy levels of the SAMs affects the device performance significantly. The SAMs are hydrophobic and lead to smoother pentacene films. In addition, the electroactive SAMs act as p-dopants in pentacene transistors and charge traps in fullerene C-60 OFETs. This approach can be useful for fabricating organic electronic devices with tailored properties.
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
(2022)
Article
Chemistry, Multidisciplinary
Pradip Nandi, Ashima Rawat, Raihan Ahammed, Nityasagar Jena, Abir De Sarkar
Summary: The GeSSe monolayers and bilayers with Janus structure, breaking inversion symmetry, exhibit high flexibility and good piezoelectric properties, making them suitable for strain engineering and future applications.
Article
Physics, Applied
A. Attiaoui, E. Bouthillier, G. Daligou, A. Kumar, S. Assali, O. Moutanabbir
Summary: The study demonstrates enhanced and tunable absorption in the extended short-wave infrared (ESWIR) range using ordered arrays of metastable Ge1-xSnx nanowires integrated on silicon platforms. Detailed simulations and experimental analyses are used to investigate light-Ge1-xSnx nanowire interactions and optimize the nanowire-array geometrical parameters and optical response, achieving a threefold enhancement in absorption compared to Ge1-xSnx layers. Finite-difference time-domain simulations reveal the underlying mechanisms of ESWIR-enhanced absorption, paving the way for alternative photonic devices on all-group-IV platforms.
PHYSICAL REVIEW APPLIED
(2021)
Article
Chemistry, Multidisciplinary
Sarah Loeffelsender, Peter Schwerdtfeger, Stefan Grimme, Jan-Michael Mewes
Summary: This study investigates phase transitions of copper, silver, and gold using Gibbs energy calculations, revealing close agreement between spin-orbit relativistic calculations and experimental values for boiling points but significant deviations for melting points. The boiling point of gold increases by about 800 K due to relativity, while the melting point remains similar, defying the typical correlation between melting point and cohesive energy.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Physical
Joel R. Schneider, Camila de Paula, Nathaniel E. Richey, Jon G. Baker, Solomon T. Oyakhire, Stacey F. Bent
Summary: This study reveals a new mechanism, called the oxygen reservoir mechanism, in atomic layer deposition (ALD) that can activate growth processes and address nucleation challenges. By extending this mechanism to other oxide systems, it uncovers trends in oxygen mobility, crystallinity, and metal oxidizability.
CHEMISTRY OF MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Il-Kwon Oh, Tania E. Sandoval, Tzu-Ling Liu, Nathaniel E. Richey, Chi Thang Nguyen, Bonwook Gu, Han-Bo-Ram Lee, Ralf Tonner-Zech, Stacey F. Bent
Summary: This study systematically investigates the growth characteristics of aluminum oxide films in atomic layer deposition (ALD) processes. The results show that the precursor structure plays a crucial role in both chemical reactivity and geometrical constraints during deposition.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Physical
Solomon T. Oyakhire, Huaxin Gong, Yi Cui, Zhenan Bao, Stacey F. Bent
ACS ENERGY LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Mun Sek Kim, Zewen Zhang, Jingyang Wang, Solomon T. Oyakhire, Sang Cheol Kim, Zhiao Yu, Yuelang Chen, David T. Boyle, Yusheng Ye, Zhuojun Huang, Wenbo Zhang, Rong Xu, Philaphon Sayavong, Stacey F. Bent, Jian Qin, Zhenan Bao, Yi Cui
Summary: In this study, the researchers found that Li3N can guide lithium deposition on its surface, decrease the coordination between lithium ions and solvents, induce an organic-poor solid-electrolyte interface (SEI) on the lithium metal anode, and facilitate lithium ion transport in the electrolyte, thereby improving the electrochemical performance of lithium metal batteries (LMBs).
Article
Chemistry, Multidisciplinary
Tzu-Ling Liu, Maggy Harake, Stacey F. Bent
Summary: This study demonstrates a successful two-step strategy to achieve selective dielectric on metal deposition, by applying a self-assembled monolayer protector on the metal surface to prevent unwanted inhibitor adsorption on the metal.
ADVANCED MATERIALS INTERFACES
(2023)
Article
Chemistry, Physical
Solomon T. Oyakhire, Wenbo Zhang, Zhiao Yu, Sarah E. Holmes, Philaphon Sayavong, Sang Cheol Kim, David T. Boyle, Mun Sek Kim, Zewen Zhang, Yi Cui, Stacey F. Bent
Summary: This study investigates the effects of constant current and constant voltage SEI formation protocols on the performance of lithium metal batteries. The results show that constant current SEIs provide better protection for lithium metal compared to constant voltage SEIs.
ACS ENERGY LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Philaphon Sayavong, Wenbo Zhang, Solomon T. Oyakhire, David T. Boyle, Yuelang Chen, Sang Cheol Kim, Rafael A. Vila, Sarah E. Holmes, Mun Sek Kim, Stacey F. Bent, Zhenan Bao, Yi Cui
Summary: This study quantitatively and comparatively investigates the solubility of solid electrolyte interfaces (SEIs) derived from ether-based electrolytes optimized for Limetal anodes (LMAs) using in-operando electrochemical quartz crystal microbalance (EQCM). The results suggest that solubility of SEIs directly affects their formation and growth, and is closely related to the properties of the electrolyte. This provides crucial information to minimize capacity loss caused by SEI formation and growth during battery cycling and aging.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Multidisciplinary Sciences
Sang Cheol Kim, Solomon T. Oyakhire, Constantine Athanitis, Jingyang Wang, Zewen Zhang, Wenbo Zhang, David T. Boyle, Mun Sek Kim, Zhiao Yu, Xin Gao, Tomi Sogade, Esther Wu, Jian Qin, Zhenan Bao, Stacey F. Bent, Yi Cui
Summary: Improving the Coulombic efficiency (CE) of lithium metal batteries is crucial, and liquid electrolyte engineering has shown promise. In this study, machine learning models were developed to design high-performance electrolytes. The models identified a reduction in solvent oxygen content as a critical factor for superior CE. By using fluorine-free solvents, electrolyte formulations achieved a high CE of 99.70%.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2023)
Article
Chemistry, Physical
Hayrensa Ablat, Il-Kwon Oh, Nathaniel E. Richey, Solomon T. Oyakhire, Yufei Yang, Wenbo Zhang, William Huang, Yi Cui, Stacey F. Bent
Summary: The molecular layer deposition (MLD) method was successfully used to deposit hafnium-based organic-inorganic hybrid polymer films on silicon nanoparticles (SiNPs) for composite lithium-ion battery (LIB) anodes. The deposited films showed flexible and stable properties under electrochemical conditions. The MLD process involved sequential exposure of hafnium complex and ethanolamine reactants, resulting in self-limiting surface reactions and a constant growth per cycle (GPC) of approximately 2.0 angstrom/cycle at 120 degrees C. The characterization results confirmed the presence of metal oxynitride and organic bonds in the deposited films. The testing on LIB SiNP composite anodes showed a 35% increase in capacity retention after 110 cycles.
ACS APPLIED ENERGY MATERIALS
(2023)
Article
Nanoscience & Nanotechnology
Il-Kwon Oh, Asir Intisar Khan, Shengjun Qin, Yujin Lee, H. -S. Philip Wong, Eric Pop, Stacey F. Bent
Summary: This study explores the application of area-selective atomic layer deposition (AS-ALD) technique in the fabrication of RRAM devices and finds that AS-ALD can improve the reliability and accuracy of RRAM, regardless of device size. The application of this technique will contribute to the improvement of other data storage technologies.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Physical
Josiah Yarbrough, Fabian Pieck, Alexander B. Shearer, Patrick Maue, Ralf Tonner-Zech, Stacey F. Bent
Summary: In this study, the combination of experiment and density functional theory was employed to investigate the selective growth of Al2O3 with methanesulfonic acid (MSA) as a small molecule inhibitor (SMI) for Cu substrates. The results showed that MSA exhibited facile uptake on Cu compared to limited chemisorption on Ru, SiO2, and TiO2. The reaction barriers between MSA and Cu were found to be lower than those between MSA and SiO2 or TiO2. XPS and AES analysis confirmed the selective chemisorption of MSA on Cu and the growth of Al2O3 on SiO2, TiO2, and Ru substrates using DMAI as the aluminum precursor.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Physical
Josiah Yarbrough, Stacey F. Bent
Summary: This study explores the use of 1-nitropropane as a small molecule inhibitor for selective atomic layer deposition. The results show that 1-nitropropane selectively chemisorbs on Cu and CuOx substrates, forming a high-quality inhibition layer. A new multistep process is developed for low-temperature Al2O3 ALD, allowing sequential reapplied and etched of the SMIs. The resulting area-selective ALD process enables high selectivity and could expand selective growth schemes to temperature-sensitive substrates.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Multidisciplinary
Solomon T. Oyakhire, Sheng-Lun Liao, Sanzeeda Baig Shuchi, Mun Sek Kim, Sang Cheol Kim, Zhiao Yu, Rafael A. Vila, Paul E. Rudnicki, Yi Cui, Stacey F. Bent
Summary: The composition of solid electrolyte interphase (SEI) is crucial for controlling Li-electrolyte reactions, but the reason for SEI composition differences between electrolytes is still unclear. Although many studies correlate SEI composition with Li ion solvation in the electrolyte, this correlation does not fully explain the interfacial phenomenon of SEI formation. In this study, we establish a direct connection between SEI composition and Li-ion solvation by creating SEIs using polar substrates that modify interfacial solvation structures. We demonstrate that an increase in the probability density of anions near a polar substrate enhances anion incorporation within the SEI, which directly correlates with interfacial solvation and SEI composition. Finally, we apply this concept to create stable anion-rich SEIs, leading to high-performance lithium metal batteries.
Proceedings Paper
Materials Science, Multidisciplinary
Ajay Ravi, Jingwei Shi, Jacqueline Lewis, Stacey F. Bent
Summary: With the advancement of lithographic techniques, the need for improved resist materials for extreme ultraviolet (EUV) has become pressing. This study focuses on the molecular layer deposition (MLD) of an Al-based hybrid resist known as alucone, which can resolve 50-nm line widths. Preliminary data suggest that alucone's line patterns are more defined than those of hafnicone, although its sensitivity is not yet as good.
ADVANCES IN PATTERNING MATERIALS AND PROCESSES XL
(2023)
Article
Chemistry, Physical
Solomon T. Oyakhire, Stacey F. Bent
Summary: Lithium metal batteries have great energy storage capabilities, but their commercial use is hindered by challenges in controlling lithium reactivity. Interfacial engineering is considered as a promising strategy to address this issue. This article discusses key interfacial engineering approaches used to stabilize lithium metal at interfaces, and highlights unresolved questions crucial for advancing our understanding of lithium reactivity.