Article
Multidisciplinary Sciences
Jeong-Woo Nam, Han-Koo Lee, Byeong-Seon Kim, Jin Seog Gwag, Youngsoo Kim, Young-Sang Youn
Summary: The adsorption behavior of furan on the Ge(100) surface was investigated using high-resolution photoemission spectroscopy (HRPES) and density functional theory (DFT) calculations. Two adsorption species, resulting from the [4 + 2] cycloaddition and deoxygenation reactions of furan with Ge(100), were identified with a ratio of approximately 76:24. DFT simulations demonstrated that the [4 + 2] cycloaddition and deoxygenation adducts are energetically preferred on the Ge(100) surface, consistent with the HRPES results. These findings contribute to our understanding of surface reactions involving five-membered heterocyclic molecules.
SCIENTIFIC REPORTS
(2023)
Article
Chemistry, Physical
Miji E. Joy, Anand Kumar Tripathi, Rubul Das, Rajan Maurya, Manoj Neergat
Summary: The research found that the actual resistance increased significantly with time and rotation speed on Nafion-containing glassy carbon electrodes, possibly due to the sulfonate group of the polymer attacking the redox couple. Internal and external mass transfer characteristics were better resolved compared to their inorganic counterparts.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Physical
Hong-Ping Lin, Ying-Fan Liu, Ying-Xuan Liu, Zi-Xian Yang, Jong-Liang Lin
Summary: Various experimental and theoretical techniques were used to investigate the reaction mechanisms and bonding structures of 3- and 2-bromopropanoic acids on Cu(100) and oxygen-precovered Cu(100). Differences in reaction pathways and products were observed under different conditions.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Physical
Soumia Merazka, Mohammed Kars, Thierry Roisnel, Mohamed Sidoumou
Summary: The crystal structures of three novel germanium tungstates were studied using single-crystal X-ray diffraction and density functional theory (DFT) calculations. These structures have distorted MO6 (M = Ge/W) octahedra, forming infinite zigzag chains. In Ge x W 1-x O 3 (x - 1/4, 1/2 ), a transition from semiconducting to metallike behavior was observed due to germanium's lower valence acting as a p-type semiconductor. Ge x W 1-x O 3 (x - 1/4, 1/2 ) showed strong reflectivity and absorption in the near-infrared region and weak reflectivity and absorption in the visible region. Ge 1-x WO 4 (x - 0.2) exhibited a narrow band gap (0.89 eV) due to Ge-vacancies, leading to increased absorption and reflectivity in the visible region compared to GeWO4. (c) 2023 Elsevier B.V. All rights reserved.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Engineering, Electrical & Electronic
Mantu K. K. Hudait, Steven W. W. Johnston, Manash R. R. Das, Sengunthar Karthikeyan, Partha P. P. Sahu, Jagat Das, Jing Zhao, Robert J. J. Bodnar, Rutwik Joshi
Summary: In this study, crystallographically oriented epitaxial Ge/AlAs heterostructures were grown and passivated with ALD Al2O3 dielectrics. The microwave photoconductive decay (mu-PCD) technique was used to evaluate carrier lifetimes at room temperature. It was found that the carrier lifetime was strongly dependent on surface orientation and surface passivation, and passivated (100)Ge and (110)Ge surfaces showed significant increase in carrier lifetime, providing a path for the development of nanoscale transistors.
ACS APPLIED ELECTRONIC MATERIALS
(2023)
Article
Chemistry, Physical
Jibao Wu
Summary: The coverage-dependent adsorption and stability of functionalized Ge(1 0 0) and (1 1 1) surfaces terminated with different chemical groups were systematically investigated using density functional theory calculations. The results show that Ge-X chemical bond slightly decreases with the increase of surface coverage, and Ge(1 1 1) surface exhibits stronger adsorption stability compared to Ge(1 0 0) surface.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Physical
Thierno Mamoudou Diallo, Mohammad Reza Aziziyan, Roxana Arvinte, Richard Ares, Simon Fafard, Abderraouf Boucherif
Summary: Investigation on the formation of pit-like defects on Ge surfaces during thermal annealing, with evidence showing pits are due to preferential evaporation of residual Ge suboxides. Effective elimination of Ge suboxides by HBr, compared to HF and HCl, enables CVD growth of high-quality graphene on pit-free surfaces. Experimental data confirms the role of Ge suboxides in thermal pit formation and control of graphene quality.
Article
Physics, Applied
Mikhail Lebedev, Grigory M. Savchenko, Nikita S. Averkiev, Andreas Hajduk, Bernhard Kaiser, Wolfram Jaegermann
Summary: Surface potentials of chemically etched n- and p-GaInP2(100) were investigated using synchrotron-radiation photoemission spectroscopy at room and liquid-nitrogen temperatures. It was found that at low temperature, the surface band bending decreased, resulting in nearly flat surface bands. The proposed model allows for quantitative characterization of the surface state spectrum based on experimentally determined surface potential values at different temperatures.
JOURNAL OF PHYSICS D-APPLIED PHYSICS
(2021)
Article
Biochemistry & Molecular Biology
Joerg Wagler, Robert Gericke
Summary: Compound 1Ge and CuCl react to form the heteronuclear complex 2Ge' instead of the expected compound 2Ge. Single-point calculations confirmed the stability of 2Ge' over 2Ge and the stability of 2Si over 2Si'. Decomposition of 2Ge' provided access to crystals of the copper(II) compound 3Ge.
Article
Biochemistry & Molecular Biology
Md Harunur Rashid, Dinesh Babu, Arno G. Siraki
Summary: NQO1 and NQO2 are important antioxidant enzymes that reduce the generation of harmful quinone-like compounds through two-electron reduction, playing a crucial role in oxidative stress. Studies have shown that induction or depletion of NQO1 and NQO2 can affect susceptibility to oxidative stress. These enzymes play critical roles when other detoxification pathways are overwhelmed.
CHEMICO-BIOLOGICAL INTERACTIONS
(2021)
Article
Chemistry, Multidisciplinary
Simone Amatori, Alberto Lopez, Carlo Meneghini, Annarica Calcabrini, Marisa Colone, Annarita Stringaro, Sofia Migani, Ivan Khalakhan, Giovanna Iucci, Iole Venditti, Chiara Battocchio
Summary: Gold nanorods stabilized by binary ligand mixtures of CTAB and either ascorbic acid or hydroquinone were studied using synchrotron radiation-induced spectroscopies and microscopies. The influence of the secondary ligand molecular and chemical structure on the nanorod shapes and size ratios was investigated. The findings suggest that the selection of secondary ligands can finely control the shape and dimension of nanorods, providing new possibilities for designing and synthesizing anisotropic nanoparticles.
NANOSCALE ADVANCES
(2023)
Article
Materials Science, Multidisciplinary
Shane Garvey, Andrew Serino, Maria Barbara Maccioni, Justin D. Holmes, Michael Nolan, Nerissa Draeger, Emir Gurer, Brenda Long
Summary: This study reveals the key role of humidity in preventing germination oxidation and SAM degradation. The experimental results show that humidity can induce germination re-oxidation. In addition, atomic force microscopy data shows that humidity has little impact on the surface roughness of germination. By simulating experimental conditions and understanding atomic-level processes, the stability mechanism of thiol-SAM passivated germination in different configurations is revealed.
Article
Physics, Condensed Matter
T. Pavlova, K. N. Eltsov
Summary: The study found that the Si(100)-2 x 1-Cl surface has higher reactivity towards phosphine compared to the Si(100)-2 x 1-H surface, leading to less protection of unpatterned areas from undesirable incorporation of PH3 fragments. However, the resistance of the Si(100)-2 x 1-Cl surface against chlorine-containing molecules is very high. Phosphorus and boron trichlorides are well-suited for doping a patterned Cl-resist by donors and acceptors, respectively.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2021)
Article
Nanoscience & Nanotechnology
Tzu-Hsi Huang, Yongjun Jiang, Yu-Hsin Peng, Yao-Tien Tseng, Che Yan, Po-Cheng Chien, Kung-Yu Wang, Tsan-Yao Chen, Jeng-Han Wang, Kuan-Wen Wang, Sheng Dai
Summary: Selective exposure of active surfaces improves Pt utilization and ORR activity, but stabilizing those surfaces remains a challenge. This study demonstrates that the (100) surface configuration of Pt3Co nano-dendrite structures enables active and stable ORR performance. Elaborate characterization reveals preferential segregation and oxidation of Co atoms on the Pt3Co(100) surface, preventing oxygen chemisorption. The Pt3Co catalyst exhibits high mass activity and stability, outperforming Pt/C and Pt3Co nanoparticles.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Physical
Sourav Banerjee, Jayanta Ghosh, Arpan Chakraborty, Anupam Bera, Atanu Bhattacharya
Summary: Femtosecond laser excitation can activate the c(2X2)-O and p(5X5)-O phases for recombinative desorption, which is not achievable with conventional thermal activation. This opens up a new pathway for studying surface chemical reactions that cannot be probed with traditional methods. Utilizing femtosecond laser excitation allows for observation of the ultrafast dynamics of recombinative desorption from the c(2X2)-O and p(5X5)-O phases.
CHEMICAL PHYSICS LETTERS
(2021)
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, Physical
Neung-Kyung Yu, Kyungjun Kim, Changhoon Heo, Jinhee Lee, Wonyeob Kim, Sung-Woong Chung, Bonggeun Shong
Summary: In this study, the thermal decomposition pathways of chlorinated trisilanes were explored using density functional theory calculations. The results suggest that the formation of SiH4-zClz and SiH2-zClz is the most probable decomposition route for chlorinated trisilanes.
Article
Materials Science, Multidisciplinary
Hye-In Yeom, Jingyu Kim, Guk-Jin Jeon, Jeongwoo Park, Dong Uk Han, Joohyeong Kim, Kyung Min Kim, Bonggeun Shong, Sang-Hee Ko Park
Summary: In this study, a metal-oxide semiconductor-insulator-metal (MSIM) diode was developed using atomic layer deposition-assisted interface engineering. The diode exhibited a high on-off ratio, low off-current density, and good reliability. The operation mechanism of the diode was analyzed and its conduction mechanism and energy band diagram were proposed.
JOURNAL OF MATERIALS CHEMISTRY C
(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
Materials Science, Multidisciplinary
Ju Hyeon Jung, Hongjun Oh, Bonggeun Shong
Summary: As semiconductor devices shrink in size, understanding the fabrication processes at the molecular level is becoming more important. This study used computational chemistry methods to investigate the fluorination reactions of TiN, TiO2, and SiO2, and compared their surface reactivity for etching processes. The results showed that HF can etch these materials, producing TiF4 and SiF4 as byproducts. While the etching of TiO2 and SiO2 was suggested to be favorable, the reaction of TiN was thermodynamically hindered. This study provides theoretical insights into the fluorination reactivity of TiN and explores the etching selectivity between different materials, which is crucial for the ALE process conditions of TiN.
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
Nanoscience & Nanotechnology
Jiwon Kim, Changbong Yeon, Deok-Hyun Cho, Jaesun Jung, Bonggeun Shong
Summary: This study presents an ABC-type atomic layer deposition (ALD) process using vapor-deliverable tert-butyl chloride as a surface inhibitor for silicon nitride (SiNx), which improves the conformality of thin films deposited on trench structures and allows for adjustable step coverage by modulating the exposure of the inhibitor. This method of modulating ALD processes has the potential to enhance the manufacturing of semiconductor devices with high-aspect-ratio (HAR) structures.
ADVANCED ELECTRONIC MATERIALS
(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.
Article
Materials Science, Multidisciplinary
Tran Thi Ngoc Van, Bonggeun Shong
Summary: In this study, the surface chemical mechanisms of ZnON ALD were analyzed using density functional theory calculations. The results showed that the ALD surface reactions of ZnO and ZnN are facile and expected to occur rapidly. In the substitution reaction, the replacement of surface *NH2 by H2O to form *OH is preferred.
ELECTRONIC MATERIALS LETTERS
(2023)
