Article
Chemistry, Multidisciplinary
Marta Sawicka, Julita Smalc-Koziorowska, Marcin Krysko, Natalia Fiuczek, Pawel Wolny, Anna Feduniewicz-Zmuda, Krzesimir Nowakowski-Szkudlarek, Henryk Turski, Czeslaw Skierbiszewski
Summary: The study reports the indium incorporation efficiency and structural quality of nonpolar and semipolar InAIN layers grown by plasma-assisted molecular beam epitaxy. The indium content is found to depend on surface orientation, leading to different incorporation efficiencies for the different orientations. Additionally, one-dimensional strain relaxation is observed for the m-plane InAIN layer, while the semipolar and c-plane InAIN layers are strained to GaN.
CRYSTAL GROWTH & DESIGN
(2021)
Article
Physics, Multidisciplinary
Luis Villamagua, Richard Rivera, Frank Maldonado, Jessica Cuesta, Carlos Tapia, Manuela Carini
Summary: The molecular adsorption of ethanethiol on the nonpolar ZnO surface was studied using density functional theory, with the presence of an oxygen vacancy triggering the appearance of an F-center. The analysis identified three different adsorption patterns, including dissociative and non-dissociative chemisorption with varying adsorption energies, as well as physisorption.
Article
Chemistry, Physical
Manuel M. Balmeo, John Symon C. Dizon, Melvin John F. Empizo, Erick John Carlo D. Solibet, Verdad C. Agulto, Arnel A. Salvador, Nobuhiko Sarukura, Hiroshi Nakanishi, Hideaki Kasai, Allan Abraham B. Padama
Summary: The study investigated hydrogen adsorption on zinc oxide surface at varying coverage and different adsorption sites using density functional theory with Hubbard correction. It found that at low coverage, hydrogen adsorption on different sites alters the electronic structure of the system, while at high coverage, similar mechanisms are observed. The findings enhance understanding of hydrogen interaction with ZnO surface for optoelectronic applications.
Article
Crystallography
Jianguo Zhao, Boyan Suo, Ru Xu, Tao Tao, Zhe Zhuang, Bin Liu, Xiong Zhang, Jianhua Chang
Summary: Nonpolar (11 (2) over bar0) a-plane GaN films were grown on semipolar (1 (1) over bar 02) r-plane sapphire substrates using various buffer layers. The structural properties of the films were investigated and it was found that using a composite buffer layer can effectively reduce the density of basal-plane stacking faults (BSFs) and achieve a pit-free surface morphology.
Article
Chemistry, Applied
Wugen Huang, Jun Cai, Jun Hu, Junfa Zhu, Fan Yang, Xinhe Bao
Summary: The atomic structures and electronic properties of Cr-doped ZnO(10 (1) over bar0) surfaces were investigated using a combined approach of STM and XPS, revealing the presence of isolated Cr atoms or Cr substituting Zn atoms. Thermal treatments above 600 K facilitated the redistribution of Cr atoms into the ZnO lattice, indicating a strong interaction between Cr and ZnO. Adsorption of CO at 78 K showed no preference for Cr3+ sites on the ZnO surface lattice, while re-dispersion of Cr atoms caused a significant band bending and negative XPS peak shifts.
CHINESE JOURNAL OF CATALYSIS
(2021)
Article
Materials Science, Multidisciplinary
Le Chang, Zhilin Tao, Sisheng Yang, Xinran Liu, Changyu Zhou
Summary: Molecular dynamics simulation is used to investigate the tensile deformation of nanocrystalline titanium with different textures and grain sizes. The study reveals that the mechanical properties vary with different textures, with complex twinning-dislocation and dislocation-dislocation interactions being the main factors in [11(2)bar0] texture, and easier prismatic slip dominantly occurring in [0001]-textured samples. Plastic deformation in [10(1)bar0]-textured samples is mainly controlled by twinning. Grain boundary mediated plasticity is more pronounced in [10(1)bar0]-textured structures, while it is restricted by dislocation pile-ups in [11(2)bar0]-textured structures. The study also quantitatively analyzes the effects of grain size on twin variant number, twin fraction, and dislocation number.
RESULTS IN PHYSICS
(2022)
Article
Chemistry, Physical
Sabine Wenzel, Irene M. N. Groot
Summary: The research on a ZnO(10 (1) over bar0) single crystal in a water vapor environment shows that the surface roughens within minutes, forming different types of steps. The roughened surface is stable in ultra-high vacuum and does not exhibit a different amount of hydroxylation or adsorbed water compared to the as-prepared surface.
Article
Chemistry, Physical
Zhaojie Wang, Siqi Wang, Zhang Liu, Binze Zhou, Yanwei Wen, Zizhe Lu, Rong Chen, Bin Shan
Summary: Ligand design is crucial for surface engineering of quantum dots, with -SH and -COOH ligands prone to proton dissociation while -NH2 remains molecularly adsorbed on the surface. The binding strengths of these ligands follow the order of -SH > -COOH > -NH2, with branched ligands binding more strongly than linear ones.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Physical
Jie Luo, Jin-Xun Liu, Wei-Xue Li
Summary: This study investigates the activation and subsequent dehydration of hydrogen molecules on metal oxide surfaces using density functional theory. The results show that the pristine ZnO surface is active for hydrogen dissociation, while the presence of Cr decreases the reactivity. Cr2O3 is less active for hydrogen dissociation, but the presence of Zn increases the surface reactivity. Overall, this study provides insights into hydrogen activation and can guide the design of active catalysts for syngas conversion.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Physics, Applied
Yoshinobu Matsuda, Mitsuru Funato, Yoichi Kawakami
Summary: The growth evolution of polar-plane-free faceted GaN structures on different planes exhibit distinct trends, with growth rates varying monotonically as the process proceeds. The difference in surface diffusion of adatoms between top and inclined facets is identified as a key factor contributing to the opposite tendencies observed in the growth rates. It is suggested that the surface bond configuration of each crystallographic plane strongly influences adatom migration, leading to the formation of distinct 3D GaN morphologies on different planes.
JOURNAL OF APPLIED PHYSICS
(2021)
Article
Biochemistry & Molecular Biology
Vo Thanh Cong, Nguyen Van Son, Son Quynh Thai Pham
Summary: In this study, DFT calculations were used to investigate the CO oxidation reaction on the defective ZnO (10 (1) over bar0) surface. It was found that the oxygen vacancy on DS-ZnO enhanced the adsorption abilities of O-2 and CO, leading to a more thermodynamically favorable but less kinetically desirable CO oxidation on DS-ZnO compared to CS-ZnO.
JOURNAL OF MOLECULAR MODELING
(2022)
Article
Chemistry, Physical
Dandan Zhou, Zhe Li, Yuniu Sun, Jiefu Zhang, Dan Wang, Xiang Shao
Summary: This study investigated the adsorption behavior of HCHO on a ZnO surface using LT-STM, revealing different adsorption configurations and diffusion directions of HCHO at different temperatures. Increasing HCHO coverage led to the formation of one-dimensional chains and various superstructures. Desorption of HCHO at high temperature resulted in regular line defects, indicating a gentle reduction of the ZnO surface.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Physical
Bin Liu, Yali Zhou, Qi Luo, Heqing Yang, Shengzhong Liu
Summary: The experimental observation of pressure-induced structural changes in ZnO non-polar (10 (1) over bar0) crystal plane reveals the in-plane anisotropic piezoelectric behavior. Piezoelectric and rectification effects are observed in the [0001] polar direction, but not in the [1 (2) over bar 10] non-polar direction perpendicular to it. Pressure reduces or eliminates the piezoelectric and rectification properties in the [0001] direction. The origin of the piezoelectric effect is attributed to the spontaneous polarization in the [0001] direction. Additionally, pressure-induced structural changes in ZnO are observed for the first time.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Engineering, Environmental
Tobias Kloeffel, Mariana Kozlowska, Stanislaw Popiel, Bernd Meyer, Pawel Rodziewicz
Summary: The study reveals that clean ZnO surfaces exhibit significantly higher binding and interaction energies with sulfur mustard (SM) compared to water-saturated ZnO surfaces. The clean surface induces strong structural changes in the conformations of SM molecules upon adsorption, while the water-saturated surface has almost no impact on the SM conformation.
JOURNAL OF HAZARDOUS MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Hao Li, Jiangang Yang, Yaping Ma, Guowei Liu, Xin Xu, Zhe Huo, Junbo Chen, Jing Li, Weifeng Zhang, Kedong Wang, Lan Chen, Xudong Xiao
Summary: Borophene, a potential material for electronics, energy storage, and sensors, has been successfully grown as a monolayer on Ag(111), Cu(111), and Au(111) surfaces using molecular beam epitaxy. The growth mechanism on Ag(111) and Au(111) surfaces has been proposed, while the growth mode on Cu(111) remains unclear. Experimental and theoretical calculations reveal that the boron nanostructures undergo a phase transformation and form β-type borophene by elevating the substrate temperature.
Article
Chemistry, Multidisciplinary
Danhua Yan, Mehmet Topsakal, Sencer Selcuk, John L. Lyons, Wenrui Zhang, Qiyuan Wu, Iradwikanari Waluyo, Eli Stavitski, Klaus Attenkofer, Shinjae Yoo, Mark S. Hybertsen, Deyu Lu, Dario J. Stacchiola, Mingzhao Liu
Article
Physics, Applied
Romakanta Bhattarai, Xiao Shen
APPLIED PHYSICS LETTERS
(2020)
Correction
Chemistry, Multidisciplinary
Danhua Yan, Mehmet Topsakal, Sencer Selcuk, John L. Lyons, Wenrui Zhang, Qiyuan Wu, Iradwikanari Waluyo, Eli Stavitski, Klaus Attenkofer, Shinjae Yoo, Mark S. Hybertsen, Deyu Lu, Dario J. Stacchiola, Mingzhao Liu
Article
Chemistry, Multidisciplinary
Mingjie Liu, Mark S. Hybertsen, Qin Wu
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2020)
Article
Chemistry, Multidisciplinary
Romakanta Bhattarai, Xiao Shen
Article
Chemistry, Physical
Xiaohui Qu, Danhua Yan, Ruoshui Li, Jiajie Cen, Chenyu Zhou, Wenrui Zhang, Deyu Lu, Klaus Attenkofer, Dario J. Stacchiola, Mark S. Hybertsen, Eli Stavitski, Mingzhao Liu
Summary: In situ synchrotron X-ray absorption near-edge structure characterization of thin-film titania growth by atomic layer deposition (ALD) over ZnO nanowires reveals persistent low-coordinated Ti motifs leading to a new picture of ALD growth. Through the design of growth and measurement cycles, Ti K-edge spectral data are continuously recorded, with a unified set of analysis tools developed to interpret the time-series of spectral data. The study observes distinct growth stages and specific spectral components associated with time-dependent concentrations, shedding light on the growth process of thin-film titania.
CHEMISTRY OF MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Brent Lawson, Percy Zahl, Mark S. Hybertsen, Maria Kamenetska
Summary: Single-molecule circuits with group 8 metallocenes are formed without additional linker groups in scanning tunneling microscope-based break junction measurements. The nature of the gold-pi binding motif and its effect on molecular conductance and persistence characteristics during junction evolution are investigated. The interaction between the cyclopentadienyl rings of the metallocenes and the gold electrodes allows for extended conductance plateaus.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Materials Science, Multidisciplinary
Nongnuch Artrith, Jose Antonio Garrido Torres, Alexander Urban, Mark S. Hybertsen
Summary: This article presents a systematic method to determine parameters and optimize the errors of semilocal density-functional theory (DFT) methods for transition-metal oxides phase diagrams. By considering thermochemical data of a set of compounds and using leave-one-out cross validation, the proposed correction terms reduce the errors in the formation energies of binary and ternary oxides by up to 75% and achieve an error reduction of 30% using a simplified scheme.
PHYSICAL REVIEW MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Zhu Liang, Matthew R. Carbone, Wei Chen, Fanchen Meng, Eli Stavitski, Deyu Lu, Mark S. Hybertsen, Xiaohui Qu
Summary: A semisupervised machine learning method called RankAAE is developed and demonstrated for interpreting XANES spectra and discovering structure-spectrum relationships. The method constructs a one-to-one mapping between individual structure descriptors and spectral trends. It provides a robust and quantitative measure of the structure-spectrum relationship, decoupling intertwined spectral contributions from multiple structural characteristics.
PHYSICAL REVIEW MATERIALS
(2023)
Article
Physics, Multidisciplinary
Animesh Ghose, Mikhail Segal, Fanchen Meng, Zhu Liang, Mark S. Hybertsen, Xiaohui Qu, Eli Stavitski, Shinjae Yoo, Deyu Lu, Matthew R. Carbone
Summary: The importance of uncertainty quantification in machine learning methods applied to physical sciences has been highlighted. In this study, neural network ensembles are used to predict x-ray absorption spectra and their uncertainties for small molecules. The performance of the model demonstrates a quantitative correlation between errors and uncertainty estimates. This uncertainty-aware model has the capability to indicate out-of-sample predictions, allowing for integration with large-scale sampling and structure refinement techniques.
PHYSICAL REVIEW RESEARCH
(2023)
Article
Chemistry, Multidisciplinary
Percy Zahl, Aliaksandr Yakutovich, Emiliano Ventura-Macias, Jaime Carracedo-Cosme, Carlos Romero-Muniz, Pablo Pou, Jerzy T. Sadowski, Mark S. Hybertsen, Ruben Perez
Summary: This study characterizes assemblies of trimesic acid molecules on Cu(111) using high resolution non-contact atomic force microscopy measurements, revealing key structural elements such as the electron-withdrawing character of the carboxylic groups and their interactions with Cu atoms on the surface. Comparison between experimental data and modeled images allows for accurate identification of important features in the assembly.
Article
Materials Science, Multidisciplinary
Anjali Premkumar, Conan Weiland, Sooyeon Hwang, Berthold Jack, Alexander P. M. Place, Iradwikanari Waluyo, Adrian Hunt, Valentina Bisogni, Jonathan Pelliciari, Andi Barbour, Mike S. Miller, Paola Russo, Fernando Camino, Kim Kisslinger, Xiao Tong, Mark S. Hybertsen, Andrew A. Houck, Ignace Jarrige
Summary: By combining measurements of transmon qubit relaxation times (T-1) with spectroscopy and microscopy of polycrystalline niobium films, correlations were found between qubit coherence and intrinsic film properties such as grain size and surface oxide composition. This comprehensive approach enables a pathway for materials-driven improvements of superconducting qubit performance.
COMMUNICATIONS MATERIALS
(2021)
Article
Multidisciplinary Sciences
Jiyang Chen, Romakanta Bhattarai, Jingbiao Cui, Xiao Shen, Thang Hoang
SCIENTIFIC REPORTS
(2020)
Article
Materials Science, Multidisciplinary
Romakanta Bhattarai, Jiyang Chen, Thang B. Hoang, Jingbiao Cui, Xiao Shen
Article
Chemistry, Multidisciplinary
Giacomo Lovat, Evan A. Doud, Deyu Lu, Gregor Kladnik, Michael S. Inkpen, Michael L. Steigerwald, Dean Cvetko, Mark S. Hybertsen, Alberto Morgante, Xavier Roy, Latha Venkataraman
