Article
Chemistry, Multidisciplinary
Ethan Chi Ho Wen, Peter H. Jacobse, Jingwei Jiang, Ziyi Wang, Steven G. Louie, Michael F. Crommie, Felix R. Fischer
Summary: Substitutional heteroatom doping in 1D graphene nanoribbons is a versatile tool for low-dimensional functional materials, but previous methods only result in modest realignment of energy levels. This study introduces nitrogen core-doped armchair GNRs that yield greater energy-level shifting through the substitution of carbon atoms with nitrogen atoms along the backbone.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Physical
Can Wang, Kaili Wang, Huaiqiang Wang, Qichao Tian, Junyu Zong, Xiaodong Qiu, Wei Ren, Li Wang, Fang-Sen Li, Wei-Bing Zhang, Haijun Zhang, Yi Zhang
Summary: Superlattice potentials imposed on graphene can alter its Dirac states, enabling the realization of various quantum phases. We experimentally observed a replica Dirac cone at the Brillouin zone center induced by a superlattice in heavily doped graphene with Gd intercalation using angle-resolved photoemission spectroscopy (ARPES). The replica Dirac cone arises from the (root 3x root 3)R30 degrees superlattice formed by the intervalley coupling of two nonequivalent valleys, accompanied by a bandgap opening. The modulation of the replica Dirac band is primarily attributable to the residual frozen gas, which can act as a source of intervalley scattering at temperatures below 30 K. Our results highlight the persistence of the hidden Kekule'-like phase within heavily doped graphene, enriching our current understanding of its replica Dirac Fermions.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Physics, Condensed Matter
Adeeba Naz, Shatha A. Aldaghfag, Muhammad Yaseen, Mehwish K. Butt, Muhammad Kashif, Muhammad Zahid, Shanza Mubashir, H. H. Somaily
Summary: In this study, the FP-LAPW method based on DFT was used to investigate the effects of Ce doping on the band structure and optical properties of BaTiO3 compound. The results revealed that Ce doping can transform Ba1-xCexTiO3 from an indirect band gap semiconductor to a direct band gap semiconductor, and the band gap width decreases with the increase of Ce concentration. Furthermore, the optical behavior of Ba1-xCexTiO3 compounds was evaluated, and it was found that Ce doping could make BaTiO3 compound promising for optical and optoelectronic devices.
PHYSICA B-CONDENSED MATTER
(2022)
Article
Chemistry, Multidisciplinary
Victor V. Petrov, Irina O. Ignatieva, Maria G. Volkova, Irina A. Gulyaeva, Ilya V. Pankov, Ekaterina M. Bayan
Summary: Transparent Al-doped ZnO films were synthesized by solid-phase pyrolysis and characterized by XRD, SEM, and TEM. The films exhibit wurtzite structure and have a uniform distribution of nanoparticles. The introduction of 1% Al results in a narrowed band gap and improved response time to radiation.
Article
Chemistry, Multidisciplinary
Yong Zhang, Jianchen Lu, Yang Li, Baijin Li, Zilin Ruan, Hui Zhang, Zhenliang Hao, Shijie Sun, Wei Xiong, Lei Gao, Long Chen, Jinming Cai
Summary: Doping graphene nanoribbons (GNRs) with heteroatoms is an effective method to adjust the electronic structures of GNRs for future device applications. In this study, nitrogen-doped armchair GNRs with N=9 were successfully synthesized on the Au(111) surface, and it was found that the different covalent bonds formed in the GNR backbone affect the band structure and band gap of the GNRs.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Physics, Multidisciplinary
Nikita V. Tepliakov, Johannes Lischner, Efthimios Kaxiras, Arash A. Mostofi, Michele Pizzochero
Summary: In this study, a new perspective on the electronic structure of armchair graphene nanoribbons is presented using simple model Hamiltonians and ab initio calculations. The research demonstrates that the energy-gap opening in these nanoribbons is caused by the breaking of a hidden symmetry through long-ranged hopping of pi electrons and structural distortions at the edges. This hidden symmetry can be restored or manipulated through in-plane lattice strain, enabling continuous energy-gap tuning, the emergence of Dirac points at the Fermi level, and topological quantum phase transitions. This work establishes an original interpretation of the semiconducting properties of armchair graphene nanoribbons and provides guidelines for their rational electronic structure design.
PHYSICAL REVIEW LETTERS
(2023)
Article
Chemistry, Physical
Jinglong Chen, Zhonghao Zhou, Zhi Li, Zhiyong Wang
Summary: This study designs an adjustable band gap MoxW1-xS2/graphene heterostructure by combining the ideas of alloying and multiple heterogeneous recombination. The contact type, stability, and photoelectric properties of the heterojunction were theoretically investigated. Additionally, the heterojunction Schottky contact type could be regulated by applying an external vertical electric field to the MoxW1-xS2/graphene heterostructure. The results suggest that the MoxW1-xS2/graphene heterojunction has broad application prospects and could be a potential candidate material for next-generation optoelectronic devices.
Article
Chemistry, Inorganic & Nuclear
Mohd Shkir, Jabir Hakami, Md Milon Hossain, Nasser S. Awwad, Aslam Khan
Summary: In this study, ZnO and Ce doped ZnO thin films were fabricated by spray pyrolysis technique, and their UV photodetection properties were investigated. The results reveal that the ZnO:Ce sample shows excellent UV photodetection performance under the irradiation of a 365 nm laser.
INORGANIC CHEMISTRY COMMUNICATIONS
(2022)
Article
Materials Science, Multidisciplinary
R. Mguedla, A. Ben Jazia Kharrat, S. Kammoun, K. Khirouni, W. Boujelben
Summary: The multiferroic HoCrO3 orthochromite compound was prepared via the sol-gel method and characterized by IR and UV-Vis absorption spectroscopy. The optical analysis revealed a wide band gap with high density of localized states. The study also included theoretical crystal-field analysis, electronic structure comparison, Racah theoretical study, and proposed a transfer charge mechanism. The results confirmed the compound's importance in optoelectronic device applications.
Article
Chemistry, Multidisciplinary
B. Barman, K. C. Handique, P. K. Kalita
Summary: CuxIn1-xSe2 nanostructures have been chemically synthesized with varying Cu/In composition ratio, resulting in the formation of CuSe2 and CuxIn1-xSe2 nanostructures. Characterization using XRD, SEM, TEM, etc. confirmed the morphology and chemical composition of the samples. Analysis of optical band gaps and conductivity showed that the optical band gaps decrease and the conductivity increases with the increase of indium composition. Comparative analysis of the structures of CuxIn1-xSe2 samples was done for determining their suitability for photovoltaic devices.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2024)
Article
Materials Science, Multidisciplinary
Xi Wu, Fawei Zheng, Feiyu Kang, Jia Li
Summary: By using density functional theory calculations, we have identified the stable intercalated structure and the evolution of band structures in the intercalation process of Li into bilayer graphene. Our work shows that the Dirac cone of bilayer graphene can be modulated by using the generalized N/ N/ Kekule order, which opens a gap or splits the electron and hole pocket, contributed by the Kekule-O and Kekule-Y distortion respectively. This study provides valuable insights for the investigation of Li-intercalated bilayer graphene in experiments.
Review
Chemistry, Multidisciplinary
Deying Luo, Xiaoyue Li, Antoine Dumont, Hongyu Yu, Zheng-Hong Lu
Summary: The focus of the research is on discussing surface and interface engineering to reduce deep-level defects, and by selecting appropriate materials and processing methods to enhance the device performance of both solar cells and light-emitting diodes.
ADVANCED MATERIALS
(2021)
Article
Nanoscience & Nanotechnology
Sung-Yool Choi, Ick-Joon Park, Tae In Kim
Summary: This study proposes a transparent n-doped graphene cathode for inverted OLEDs, achieved through cesium (Cs)-based doping techniques. The doping mechanism and charge transfer characteristics of graphene are investigated. The Cs-doped graphene electrode shows a significantly decreased work function and high transmittance, and is successfully integrated into inverted OLEDs, improving their external quantum efficiency. These findings are important for developing transparent cathodes for future high-performance displays.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Chemistry, Multidisciplinary
Sara Shabani, Thomas P. Darlington, Colin Gordon, Wenjing Wu, Emanuil Yanev, James Hone, Xiaoyang Zhu, Cyrus E. Dreyer, James P. Schuck, Abhay N. Pasupathy
Summary: Researchers have used scanning tunneling microscopy and near-field photoluminescence to investigate the electronic and optical properties of single nanobubbles in bilayer heterostructures. They found deeply localized electronic states in the gap at the edge of the bubbles, independent of chemical defects. The local band gap on the bubble also showed significant changes, evolving continuously towards the edge of the bubble.
Article
Chemistry, Physical
Michele Pizzochero, Efthimios Kaxiras
Summary: This study investigates armchair graphene nanoribbons with asymmetric edge extensions consisting of laterally fused naphtho groups, showing tunability of pi-magnetism induced by naphtho groups. These structures exhibit full spin-polarization at band extrema and the ferromagnetic ground state can be manipulated into nonmagnetic or antiferromagnetic phases through external stimuli. This work establishes these one-dimensional architectures as suitable platforms for logic spintronics.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Engineering, Electrical & Electronic
Saad M. Alqahtani, Ahmer A. B. Baloch, Shaikh S. Ahmed, Fahhad H. Alharbi
IEEE TRANSACTIONS ON ELECTRON DEVICES
(2020)
Article
Materials Science, Multidisciplinary
Merid Legesse, Sergey N. Rashkeev, Hamed Saidaoui, Fedwa El Mellouhi, Said Ahzi, Fahhad H. Alharbi
MATERIALS CHEMISTRY AND PHYSICS
(2020)
Article
Green & Sustainable Science & Technology
Ahmer A. B. Baloch, Said Hammat, Benjamin Figgis, Fahhad H. Alharbi, Nouar Tabet
Article
Materials Science, Multidisciplinary
Saad M. Alqahtani, Abduljabar Q. Alsayoud, Fahhad H. Alharbi
Summary: The approach presented utilizes density functional theory and proper random sampling to predict highly stable structures of ABX(3) compounds. By comparing results with computational and experimental reports, it demonstrates good agreement and adequate accuracy and computational efficiency for high-throughput calculations.
COMPUTATIONAL MATERIALS SCIENCE
(2021)
Article
Materials Science, Multidisciplinary
Ahmer A. B. Baloch, Saad M. Alqahtani, Faisal Mumtaz, Ali H. Muqaibel, Sergey N. Rashkeev, Fahhad H. Alharbi
Summary: This study expanded the ionic radii table using machine learning, improving prediction accuracy, and storing the data in an online database.
PHYSICAL REVIEW MATERIALS
(2021)
Article
Physics, Multidisciplinary
Mohammed Alghadeer, Abdulaziz Al-Aswad, Fahhad H. Alharbi
Summary: A highly accurate predictive model was developed using Machine Learning to estimate one-dimensional kinetic energy density functionals, showing better accuracy than standard KEDF. The statistical training approach suggested the reliability of the model for large-scale orbital free density functional theory calculations.
Article
Multidisciplinary Sciences
Abdulmohsen Alsaui, Saad M. Alqahtani, Faisal Mumtaz, Alsayoud G. Ibrahim, Alghadeer Mohammed, Ali H. Muqaibel, Sergey N. Rashkeev, Ahmer A. B. Baloch, Fahhad H. Alharbi
Summary: In this work, a robust machine learning predictor is presented for crystal point group prediction of ternary materials, achieving high balanced accuracies using a reduced set of features. The accuracy is limited by the data points, but the results indicate that the physics can be well captured by the simplified feature set.
SCIENTIFIC REPORTS
(2022)
Article
Chemistry, Medicinal
Abdulmohsen A. Alsaui, Yousef A. Alghofaili, Mohammed Alghadeer, Fahhad H. Alharbi
Summary: In this study, crystal point group prediction is used as an example of an imbalanced classification problem in materials informatics. Various resampling and classification techniques were considered, with the most influential variable being the one controlling the number of samples to omit or generate. Balancing the data set can enhance the classification performance of the minority class but may reduce correct predictions of the majority class. The ideal ratio of the minority to majority class for improved classification was found to be around two-thirds.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2022)
Article
Physics, Multidisciplinary
Fahhad H. Alharbi, Abdelrahman S. Abdelrahman, Abdullah M. Alkathiry, Hussain M. Al-Qahtani
Summary: In this study, the Frimmer-Novotny model for simulating two-level systems by coupled oscillators is extended by incorporating a constant time delay in the coupling. The effects of this delay on system dynamics and two-level modeling are investigated and found to be substantial. The results show that the delay has oscillatory effects on the system dynamics and can govern the energy transfer dynamics and coherence. The delay and the coupling strength both play a critical role in determining the stability of the system.
Article
Engineering, Electrical & Electronic
Saleh Bunaiyan, Feras Al-Dirini
Summary: This article proposes an autonomous data acquisition approach for energy-constrained IoT sensors, achieving autonomy through rapid real-time event detection. A proof-of-concept circuit is designed, and a case study on an Industrial IoT (IIoT) application is investigated, demonstrating the feasibility of the proposed approach.
IEEE SENSORS JOURNAL
(2022)
Article
Chemistry, Physical
Bader H. Aldossari, Asem Alenaizan, Abdulaziz H. Al-Aswad, Fahhad H. Alharbi
Summary: This article demonstrates the application of an approach guided by physical consistency in determining the general forms of kinetic energy density functionals (KEDF) and compares them with known KEDFs.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2023)
Proceedings Paper
Engineering, Electrical & Electronic
Saleh Bunaiyan, Feras Al-Dirini
Summary: This paper studies the tunability range of existing p-bit designs and proposes new designs that enable a wider input voltage range and a more continuous response.
2022 IEEE NANOTECHNOLOGY MATERIALS AND DEVICES CONFERENCE, NMDC
(2022)
Proceedings Paper
Computer Science, Information Systems
Saleh Bunaiyan, Feras Al-Dirini
Summary: This paper introduces an event-based sampling technique for selective acquisition of event-data from sparse sensor signals, achieved through real-time event detection in the analog domain using an analog event-detection (AED) circuit. This approach combines advantageous features of uniform and non-uniform techniques, allowing for richer information content in acquired data and significant reduction in overall power consumption. The impact of this technique is further demonstrated on seismic data acquisition for oil and gas exploration.
2021 IEEE INTERNATIONAL MIDWEST SYMPOSIUM ON CIRCUITS AND SYSTEMS (MWSCAS)
(2021)
Proceedings Paper
Green & Sustainable Science & Technology
Saad M. Alqahtani, Abduljabar Q. Alsayoud, Fahhad H. Alharbi
Summary: This study presents an approach utilizing density functional theory (DFT) incorporated with the Standard Solid-State Pseudopotentials (SSSP) precision library and random sampling to identify highly stable structures of ABX(3) materials. The highly stable structure of CaTiO3 is found to be perovskite in Pnma (#62) spacegroup, while it is non-perovskite in P1 (#1) spacegroup for CsGeCl3.
2021 6TH INTERNATIONAL CONFERENCE ON RENEWABLE ENERGY: GENERATION AND APPLICATIONS (ICREGA)
(2021)
Article
Chemistry, Physical
Qi-Wen Chen, Ze-Qing Guo, Jian-Ping Zhou
Summary: Multifunctional continuous solid solutions NFMTO-x were successfully synthesized via a one-step hydrothermal method by controlling the ratio of Mg and Fe. The NFMTO-x materials exhibited enhanced visible light response, effective adsorption and photocatalytic degradation of organic pollutants, CO2 methanation capability, and easy recyclability due to their magnetic properties. This research provides a significant multifunctional material for water purification.
APPLIED SURFACE SCIENCE
(2024)
Review
Chemistry, Physical
George E. Stan, Maziar Montazerian, Adam Shearer, Bryan W. Stuart, Francesco Baino, John C. Mauro, Jose M. F. Ferreira
Summary: Bioactive glasses have the ability to form strong bonds with tissues and release therapeutic ions. However, their biomechanical compatibility limits their use in load-bearing applications. The use of magnetron sputtering technology to fabricate BG coatings shows promise in improving their efficacy and potential for application.
APPLIED SURFACE SCIENCE
(2024)
Article
Chemistry, Physical
Zhaoxuan Wang, Zhicheng Yan, Zhigang Qi, Yu Feng, Qi Chen, Ziqi Song, Meng Huang, Peng Jia, Ki Buem Kim, Weimin Wang
Summary: The corrosion behavior of Fe-60 and Fe-83 ribbons in 0.6 M NaCl was studied. Fe-60 exhibited a local corrosion mode and formed a stable passivation film with higher corrosion resistance, while Fe-83 showed a combination of local and global corrosion modes and had lower corrosion resistance. Controlling the precipitation of nanocrystalline phases and increasing the POx content in the passivation film significantly improved the corrosion resistance of Fe-based glassy alloys.
APPLIED SURFACE SCIENCE
(2024)
Article
Chemistry, Physical
Hao-Kai Peng, Sheng-Yen Zheng, Wei-Ning Kao, Ting-Chieh Lai, Kai-Sheun Lee, Yung- Hsien Wu
Summary: This study investigates the effects of high energy/fluence proton radiation on the performance of HfZrOx-based FeFETs memory with different Zr content. The results show that the characteristics of FeFETs are influenced by proton radiation, and the extent of the influence depends on the Zr content. FeFETs with 50% Zr content exhibit minimal changes in memory window and demonstrate good endurance and retention performance.
APPLIED SURFACE SCIENCE
(2024)
Article
Chemistry, Physical
Zongyi Yue, Guangyi Wang, Zengguang Huang, Sihua Zhong
Summary: In this study, AZO and ITO films were successfully tuned as excellent passivation layers for c-Si surfaces, achieving effective minority carrier lifetime and outstanding optical properties through the optimization of annealing temperature and interfacial silicon oxide.
APPLIED SURFACE SCIENCE
(2024)
Article
Chemistry, Physical
Martin Hruska, Jan Kejzlar, Jaroslav Otta, Premysl Fitl, Michal Novotny, Jakub Cizek, Oksana Melikhova, Matej Micusik, Peter Machata, Martin Vrnata
Summary: This paper presents a detailed study on the hydrogen sensing capabilities of highly nanoporous black gold films. The films exhibit fast response and recovery times at low temperatures. Different levels of nanoporosity were prepared and tested to investigate the sensing properties, and it was found that nanoporous black gold is suitable for hydrogen sensing. The sensitivity of the film depends on its nanoporosity.
APPLIED SURFACE SCIENCE
(2024)
Article
Chemistry, Physical
Yupu Wang, Gaofeng Teng, Chun To Yiu, Junyi Zhu
Summary: In the study of BM-SCO and HSCO thin films, it was found that H vacancies tend to prefer sites near the external surface or oxygen vacancy channels (OVCs), while H interstitials prefer sites of oxygen on a layer that contains six-fold coordinated Co. These findings not only enrich the understanding of complex surface phenomena of defect formation but also provide an explanation for the reversibility during phase transformation.
APPLIED SURFACE SCIENCE
(2024)
Article
Chemistry, Physical
Jiafeng Lu, Linping Teng, Qinxiao Zhai, Chunhua Wang, Matthieu Lancry, Ye Dai, Xianglong Zeng
Summary: In this study, we achieved full control of fiber nanograting orientation by manipulating laser polarization, and tailored space variant fiber nanogratings, which expanded the diversity in fiber nanograting engineering.
APPLIED SURFACE SCIENCE
(2024)
Article
Chemistry, Physical
Yibo Liu, Yujie Tao, Yue Liu, Qi Sun, Qinrong Lin, Kexin Kang, Qinghua Zhang, Qingjie Sun
Summary: This study investigates the wettability of the Ti-Cu-Fe multi-metal system, specifically the wetting behaviors of CuSi3 droplets on TC4 and 304SS plates. The results show that the CO2 + Ar gas atmosphere significantly affects interfacial mass transfer, thus influencing the wettability of the systems.
APPLIED SURFACE SCIENCE
(2024)
Article
Chemistry, Physical
Jimei Liu, Fei Wang, Rong Guo, Yuqi Liu, Mengyu Zhang, Jaka Sunarso, Dong Liu
Summary: This study developed Co/MXene composites with anti-corrosion properties by varying the cobalt content. These composites exhibited remarkable electromagnetic absorption performance and high resistance to corrosion under various corrosive conditions. The study also revealed the mechanism of electron transfer from cobalt to MXene and the electromagnetic dissipation behavior originated from polarization loss alone.
APPLIED SURFACE SCIENCE
(2024)
Article
Chemistry, Physical
Moujie Huang, Yongsong Ma, Jingbo Yang, Lingyun Xu, Hangqi Yang, Miao Wang, Xin Ma, Xin Xia, Junhao Yang, Deli Wang, Chuang Peng
Summary: Strong metal-support interactions (SMSIs) are important for enhancing catalytic activities and stability in thermal catalysis. This study demonstrates a method to create SMSIs in electrocatalysis using carbon nanotubes and Ru nanoparticles, resulting in excellent catalytic activity and stability.
APPLIED SURFACE SCIENCE
(2024)
Article
Chemistry, Physical
Ravi Trivedi, Brinti Mondal, Nandini Garg, Brahmananda Chakraborty
Summary: This study explores the potential of biphenylene as a nanocarrier for the delivery of the anticancer drug cisplatin. It is found that biphenylene offers physical stability, rapid release rate, solubility, and bio-compatibilities compared to other nanocarriers. The adsorption of cisplatin on the surface of biphenylene involves charge transfer from cisplatin to biphenylene. The drug is shown to be released at body temperature in an acidic environment. Biphenylene also exhibits excellent cytotoxicity activity and cellular uptake of the drug. Overall, biphenylene shows promise as a potential nanocarrier for cisplatin delivery.
APPLIED SURFACE SCIENCE
(2024)
Article
Chemistry, Physical
Hyun Jeong, Hyeong Chan Suh, Ga Hyun Cho, Rafael Salas-Montiel, Hayoung Ko, Ki Kang Kim, Mun Seok Jeong
Summary: In this study, a potential platform to enhance Raman scattering and increase the number of observable Raman modes in monolayer transition metal dichalcogenides (TMDs) was proposed. The platform consisted of large-scale arrays of gold micropillars (MPs), which were able to enhance the Raman intensity of TMDs and make difficult-to-detect Raman modes observable. The platform showed great industrial advantages and wide applicability due to its low cost, simple process, large controllable area, and short process time.
APPLIED SURFACE SCIENCE
(2024)
Article
Chemistry, Physical
Yasir Abbas, Shafqat Ali, Sajjad Ali, Waqar Azeem, Zareen Zuhra, Haoliang Wang, Mohamed Bououdina, Zhenzhong Sun
Summary: In this study, FeOx@SPNO-C core-shell nanospheres as a catalyst for degradation of sulfamethoxazole (SMX) were successfully synthesized. The synergistic interaction between FeOx and SPNO-C, high carbon charge density, and the presence of C = O groups and N/Fe-Nx sites were found to be key factors for the enhanced degradation of SMX.
APPLIED SURFACE SCIENCE
(2024)
Article
Chemistry, Physical
Qiaoting Yang, Yuxiao Gong, Yan Qian, Zhou-Qing Xiao, Serge Cosnier, Xue-Ji Zhang, Robert S. Marks, Dan Shan
Summary: This study proposes a hierarchical confinement strategy to design Prussian blue nanoparticles (PB NPs) with satisfactory electrocatalytic ability and stability. The catalytic synthesis of PB NPs is achieved through a hydrothermal process, and the as-prepared PB@NH2MIL exhibits efficient electronic transmission and enhanced electrocatalytic properties.
APPLIED SURFACE SCIENCE
(2024)