Article
Nanoscience & Nanotechnology
Lillian B. Hughes, Zhiran Zhang, Chang Jin, Simon A. Meynell, Bingtian Ye, Weijie Wu, Zilin Wang, Emily J. Davis, Thomas E. Mates, Norman Y. Yao, Kunal Mukherjee, Ania C. Bleszynski C. Jayich
Summary: Using plasma-enhanced chemical vapor deposition epitaxial growth with delta-doping, we have successfully engineered dense 2D nitrogen and NV layers with a density of 1 ppm·nm. We characterized the density and dimensionality of the P1 and NV layers using traditional materials techniques and NV spin decoherence-based measurements. The P1 density was found to be between 5-10 ppm·nm, the NV density can be tuned to 1-3.5 ppm·nm by electron irradiation dosage, and the depth confinement of the spin layer is approximately 1.6 nm. We also observed a high ratio of NV to P1 centers up to 0.74 and reproducibly long NV coherence times, mainly influenced by dipolar interactions with the engineered P1 and NV spin baths.
Article
Physics, Applied
Peng Qian, Xue Lin, Feifei Zhou, Runchuan Ye, Yunlan Ji, Bing Chen, Guangjun Xie, Nanyang Xu
Summary: Machine learning method can optimize the precision of light readout and extract information, providing the best data processing model by learning time-resolved fluorescence data, reducing readout errors and optimizing contrast.
APPLIED PHYSICS LETTERS
(2021)
Article
Optics
Zong-Da Zhang, Si-Yu Yin, Li-Cheng Wang, Ying-De Wang, Yun-Fei Li, Zhen-Nan Tian, Qi-Dai Chen
Summary: An array of single NV centers was prepared using the femtosecond laser direct writing method to address the accuracy and consistency issues in static magnetic field detection. The prepared NV centers have fewer defects and good stress uniformity, with an average spatial positioning error of only 0.2 μm. This array enables high accuracy measurement of magnetic field vector and gradient.
Article
Chemistry, Multidisciplinary
Umberto Celano, Hai Zhong, Florin Ciubotaru, Laurentiu Stoleriu, Alexander Stark, Peter Rickhaus, Felipe Favaro de Oliveira, Mathieu Munsch, Paola Favia, Maxim Korytov, Patricia Van Marcke, Patrick Maletinsky, Christoph Adelmann, Paul van der Heide
Summary: In this study, nonperturbative field distribution mapping in ultra-scaled magnetic nanowires with diameters down to 6 nm was achieved using scanning nitrogen-vacancy magnetometry, enabling localized, minimally invasive magnetic imaging with sensitivity down to 3 μT Hz(-1/2). The imaging revealed the presence of weak magnetic inhomogeneities inside in-plane magnetized nanowires, largely undetectable with standard metrology. The strong magnetic field confinement in the nanowires allowed for the study of the interaction between the stray magnetic field and the nitrogen-vacancy sensor, clarifying the formation mechanisms for technologically relevant magnetic nanostructures.
Article
Materials Science, Multidisciplinary
Lukas Razinkovas, Marek Maciaszek, Friedemann Reinhard, Marcus W. Doherty, Audrius Alkauskas
Summary: The study conducted ab initio calculations on the photoionization characteristics of the NV center in diamond, revealing the mechanism of spin polarization induced electron state transition. These findings are crucial for interpreting and designing experiments on photoionization of NV centers.
Article
Multidisciplinary Sciences
Qi Zhang, Yuhang Guo, Wentao Ji, Mengqi Wang, Jun Yin, Fei Kong, Yiheng Lin, Chunming Yin, Fazhan Shi, Ya Wang, Jiangfeng Du
Summary: The nitrogen-vacancy (NV) center in diamond is crucial for achieving high-fidelity single-shot readout of qubits, with a new spin-to-charge conversion method introduced to suppress spin-flip errors. This technique shows potential for exceeding fault-tolerant thresholds and may have applications in integrated optoelectronic devices.
NATURE COMMUNICATIONS
(2021)
Article
Chemistry, Multidisciplinary
Erin S. Grant, Liam T. Hall, Lloyd C. L. Hollenberg, Gawain McColl, David A. Simpson
Summary: In this study, the magnetic properties of ferritin, the primary storage protein in the body, were systematically studied using diamond-based quantum spin relaxometry. An anomalous magnetic behavior was observed at relatively low iron loads due to a morphological change in the iron core of ferritin. The inclusion of this morphological change in a theoretical model was supported by electron microscopy studies and provided evidence for the magnetic consequence of the morphological change.
Article
Chemistry, Physical
Mariusz Mrozek, Mateusz Schabikowski, Marzena Mitura-Nowak, Janusz Lekki, Marta Marszalek, Adam M. Wojciechowski, Wojciech Gawlik
Summary: The experimental study focused on the longitudinal and transverse relaxation of negatively charged nitrogen-vacancy centers in diamond monocrystals prepared by 1.8 MeV proton implantation. Results showed that proton implantation technique can be versatile in controlling the production of nitrogen-vacancy color centers in thin films.
Article
Physics, Condensed Matter
Y. B. Band, Y. Japha
Summary: The spin dynamics of diamond nitrogen vacancy (NV) centers in the presence of oscillating and transverse magnetic fields were studied. It was found that by controlling the coupling between the Zeeman levels, the adiabaticity of spin dynamics can be controlled. Moreover, the strength and direction of the transverse magnetic fields can be used to determine the local strain and electric fields.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Chemistry, Multidisciplinary
Changhao Li, Rouhollah Soleyman, Mohammad Kohandel, Paola Cappellaro
Summary: A molecular transducer based on NV centers has been proposed to convert SARS-CoV-2 RNA into magnetic noise signal for optical readout. This sensor demonstrates high sensitivity, low false negative rate, and fast detection of the virus.
Article
Physics, Applied
Preston C. Bowes, Yifeng Wu, Jonathon N. Baker, Douglas L. Irving
Summary: This study utilized a first-principles based multi-scale device model to investigate how varying conditions (growth temperature, doping concentration, etc.) influence the formation of a neutral aluminum vacancy complexed with an oxygen impurity in an Si/Mg:AlN homojunction. Results showed that changes in the donor concentration had the greatest impact on the profile height and shape of the defect, while the acceptor concentration also played a role in determining the shape of the defect profile.
JOURNAL OF APPLIED PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Nattakarn Suntornwipat, Saman Majdi, Markus Gabrysch, Kiran Kumar Kovi, Viktor Djurberg, Ian Friel, Daniel J. Twitchen, Jan Isberg
Summary: Researchers demonstrate electrostatic control of valley currents in ultrapure single-crystalline diamond, proposing a model to interpret experimental data and paving the way for the development of valleytronic devices.
Article
Physics, Condensed Matter
Sun Zhaolong, Gao Nan
Summary: In this study, the structural stabilities and electronic properties of boron (B)–nitrogen (N) co-terminated diamond (110) surface were investigated using first-principles calculations. It was found that the H/F mixed (H/F = 1.0) adsorption surface was dynamically and thermally stable, and exhibited no surface spin noise or surface-related state. Additionally, it had a positive electron affinity of 1.11 eV, making it a promising candidate for NV-based quantum sensors.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2023)
Article
Physics, Applied
King Cho Wong, San Lam Ng, Kin On Ho, Yang Shen, Jiahao Wu, Kwing To Lai, Man Yin Leung, Wai Kuen Leung, Durga Bhaktavatsala Rao Dasari, Andrej Denisenko, Joerg Wrachtrup, Sen Yang
Summary: Single color centers in solid have emerged as a promising physical platform for quantum information science. This work proposes and demonstrates a distinct high-temperature annealing (HTA) approach for creating high-quality nitrogen vacancy (N-V) centers in implantation-free diamonds. The created N-V centers possess stable and Fourier-transform-limited optical spectra, and HTA strongly reduces noise sources and improves decoherence time and sensitivity. The study also explores the vacancy activation and defect reformation in spin baths and color centers.
PHYSICAL REVIEW APPLIED
(2022)
Review
Physics, Applied
Sebastien Pezzagna, Jan Meijer
Summary: Artificial atoms like NV centers in diamond have enabled the realization of fully functional qubits in a solid at room temperature. Although quantum sensing has been established and advancements are being made, the development of a quantum computer remains challenging due to technical reasons and limitations of available materials. Ideas are being proposed to overcome these limitations, and the field is constantly progressing with promising concepts for development.
APPLIED PHYSICS REVIEWS
(2021)
Article
Chemistry, Multidisciplinary
Natarajan Sathiyamoorthy Venkataramanan, Ambigapathy Suvitha, Ryoji Sahara, Yoshiyuki Kawazoe
Summary: In this study, the formation of complexes between gemcitabine drug and host cucurbit[n]urils (Q[n]) was investigated using density functional theory (DFT). The most stable configuration was found to be a fully encapsulated complex. Thermodynamic parameters showed that the encapsulation process is spontaneous and driven by enthalpy. Molecular orbital analysis indicated that the encapsulation occurs through physical adsorption. Non-covalent interactions, including hydrogen bonding and C···F interactions, were responsible for stabilizing the complexes. The presence of steric repulsion and weak van der Waals interactions was observed.
STRUCTURAL CHEMISTRY
(2023)
Article
Chemistry, Physical
Anjana Tripathi, Yoshiyuki Kawazoe, Ranjit Thapa
Summary: CO oxidation in the automobile industry requires efficient and stable catalysts with minimal metal loading. The study investigates the CO oxidation mechanism on single-atom catalysts and metal-boron centered single metal dual site catalysts using density functional theory. It is found that single-atom catalysts follow Eley-Rideal mechanism, while metal-boron centered catalysts are more likely to exhibit Langmuir-Hinshelwood mechanism. Microkinetic modeling identifies PtBN2op and AgBN2 catalysts with the best catalytic activity for CO2 production. Overall, this work explores the possibility of Langmuir-Hinshelwood mechanism in single-metal atom-based catalysts.
MOLECULAR CATALYSIS
(2023)
Article
Chemistry, Multidisciplinary
Minh-Tam Thi Nguyen, Nghia Le, Hai Truong Nguyen, Tram Diem Vu Luong, Van Kieu Thuy Nguyen, Yoshiyuki Kawazoe, Phuong Hoang Tran, Nguyen-Nguyen Pham-Tran
Summary: In this paper, a method for Friedel-Crafts acylation using metal triflate in deep eutectic solvents is developed. Different metal triflates were tested and showed excellent yields of corresponding ketone products. Density functional theory calculation revealed the metal effects on the formation of active intermediate acylium triflate and the acidic condition. The metal triflate in the deep eutectic solvent can be recovered and reused with minimal loss in catalytic activity.
Article
Metallurgy & Metallurgical Engineering
Kaoru Ohno, Riichi Kuwahara, Ryoji Sahara, Thi Nu Pham, Swastibrata Bhattacharyya, Yoshiyuki Kawazoe, Keisuke Fujisaki
Summary: The coarse-grained phase morphologies of the iron-rich region of FeSi alloys at 1,050 K were investigated using first-principles phase field and special quasirandom structure methods, without relying on any experimental or empirical information. The results show that a solid-solution-like homogeneous phase is most stable for Si concentrations less than 25 at%, with the appearance of a random pattern consisting of B2 Fe-4-xSix and D0(3) Fe3Si phases at around 12.5 at% Si at lower temperatures. It is conjectured that this random pattern is the origin of the zero magnetostriction and low magnetic anisotropy observed at 6.5 wt% Si. On the other hand, for Si concentrations slightly larger than 25 at%, FeSi alloys prefer two-phase coexistence of the D0(3) Fe3Si phase and the B2 FeSi phase. These findings are in good agreement with available experimental evidence.
ISIJ INTERNATIONAL
(2023)
Article
Physics, Multidisciplinary
V. R. Belosludov, K. V. Gets, R. K. Zhdanov, Yu. Yu. Bozhko, Y. Kawazoe
Summary: The isotopic effect of substituting superheavy water molecules for normal water molecules in ice (I-h) was investigated using the lattice dynamics method. The results showed that significant changes in the vibrational state density occurred only in the libration range when 12.5%, 50%, and 100% of water molecules were substituted. The temperature dependence of superheavy ice density was calculated, and a maximum density near 60 K was predicted. A linear relationship between the melting point of (T2O + H2O)-ice I-h and the T2O molecule concentration was observed.
JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS
(2023)
Article
Chemistry, Physical
Pratiksha P. Gawas, Arbacheena Bora, Rence P. Reji, Buthanapalli Ramakrishna, Praveen B. Managutti, Christian R. Goeb, Sharmarke Mohamed, Yoshiyuki Kawazoe, Surya Velappa Jayaraman, Yuvaraj Sivalingam, Venkatramaiah Nutalapati
Summary: Tuning the pi-conjugation and varying the functional units can enhance the response behavior towards VOCs. Five novel D-A molecular ensembles were developed by substituting C5 on 2-thiohydantoin with different electron-donating groups. The structure-property relationships were investigated through various analytical techniques. The results showed that electron-donating substituents can improve sensing performance by increasing electron density, while steric hindrance can modulate the performance.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Multidisciplinary
Dongyuan Ni, Xiaoyin Li, Wei Sun, Akira Yoshikawa, Yoshiyuki Kawazoe, Qian Wang
Summary: Using first-principles calculations, we have designed a stable 3D all-sp2 carbon allotrope called oC32, which consists of dehydrogenized helical polyethylenes and dehydrogenized ethylenes. The absence of spin-orbit coupling leads to the existence of a Weyl-like loop in oC32, protected by time-reversal, spatial inversion, and mirror reflection symmetries. By breaking the spatial symmetries of oC32, topological phase transitions occur from the Weyl-like loop state to Weyl-like point states, which can be attributed to 2D sheets embedded in oC32. Carbon materials exhibit rich topological states and phase transitions due to their flexible bonding and negligible spin-orbit interaction.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2023)
Article
Nanoscience & Nanotechnology
Rence Painappallil Reji, Sarath Kumar Chedharla Balaji, Yuvaraj Sivalingam, Yoshiyuki Kawazoe, Surya Velappa Jayaraman
Summary: This study investigates the sensing capability of Sc2CO2 MXene nanosheets for volatile organic compounds (VOCs) in exhaled breath, which could potentially serve as biomarkers for physiological disorders. The results show that Sc2CO2 has a higher interaction with 2-propanol, ethanol, and acetonitrile. The chemiresistive sensor behavior reveals that Sc2CO2 is highly sensitive to acetonitrile, while the change in work function of Sc2CO2 nanosheets indicates sensitivity to toluene and isoprene. This research suggests that Sc2CO2 MXene nanosheets can be used as dual-mode sensors for the detection of VOC biomarkers in exhaled breath.
ACS APPLIED NANO MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Jiahui Liu, Shuo Wang, Yoshiyuki Kawazoe, Qiang Sun
Summary: In this study, a new spinel chloride (Na2Y2/3Cl4) was investigated as a solid electrolyte for all-solid-state sodium-ion batteries. The spinel Na2Y2/3Cl4 exhibited high ionic conductivity and excellent electrochemical stability. Moreover, it has a wide electrochemical window and good interfacial stability, making it a promising candidate for improving the energy density of ASIBs.
ACS MATERIALS LETTERS
(2023)
Article
Materials Science, Multidisciplinary
Zahra Hajiahmadi, Mohammad Khazaei, Ahmad Ranjbar, Alireza Mostafaei, Sergii Chertopalov, Thomas D. Kuehne, Gianaurelio Cuniberti, Hamid Hosano, Hannes Raebiger, Kaoru Ohno
Summary: Using first-principles calculations, we investigated the electronic and optical properties of C60 adsorbed on monolayers of Ti2C and Ti3C2, as well as functionalized Ti2CT2 and Ti3C2T2 with T = F, OH, or O. The nature of the contact between C60 and Ti2CT2/Ti3C2T2 depends on the work function of the monolayer. The heterostructures of C60 on Ti2CT2 and Ti3C2T2 with ultrahigh or ultralow work functions exhibit Ohmic contacts. All constructed heterostructures, regardless of being metallic or semiconducting, show good light absorption in the visible region.
COMPUTATIONAL MATERIALS SCIENCE
(2023)
Article
Chemistry, Physical
Mohammad Khazaei, Soungmin Bae, Rasoul Khaledialidusti, Ahmad Ranjbar, Hannu-Pekka Komsa, Somayeh Khazaei, Mohammad Bagheri, Vei Wang, Yasuhide Mochizuki, Mitsuaki Kawamura, Gianaurelio Cuniberti, S. Mehdi Vaez Allaei, Kaoru Ohno, Hideo Hosono, Hannes Raebiger
Summary: MAX phases are layered non-van der Waals materials composed of stacking hexagonal layers of transition metal (M), a group III-VI element(A), and carbon or nitrogen (X). Through high-throughput calculations, 761 dynamically stable MAX phases have been identified, with 466 structures potentially synthesizable. To discover new structural phases, 361 MAX systems with dynamical instabilities were investigated, leading to the discovery of novel superlattices by reconstructing the triangular lattice of A-atoms into 0D-clusters, quasi-1D-chains, or creating 2D Haeckelite or Kagome-like lattices. This work introduces a new approach to discovering novel MAX phases from conventional structures without element alloying.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Multidisciplinary
Chenxin Zhang, Jie Sun, Yiheng Shen, Cunzhi Zhang, Qian Wang, Akira Yoshikawa, Yoshiyuki Kawazoe, Puru Jena
Summary: Twisting in layered materials can effectively tune the interactions between particles or quasi-particles. In this study, the response of phonon coherence in bilayer penta-NiN2 to twisting is investigated, using the unified theory of phonon transport and high order lattice anharmonicity, as well as the self-consistent phonon theory. The results show that twisting reduces the lattice thermal conductivity by 80.6% and increases the contribution of phonon coherence by an order of magnitude. This work provides fundamental insights into the phonon interaction in twisted pentagonal sheets.
Article
Chemistry, Physical
Phuong Ngoc Nguyen, Trang Thanh Tran, Quynh Anh Thi Nguyen, Yoshiyuki Kawazoe, S. V. Prabhakar Vattikuti, Long V. Le, Viet Quoc Bui, Tuan Manh Nguyen, Nam Nguyen Dang
Summary: Visible-light-driven photocatalytic CO2 reduction is a promising approach for mitigating global warming and addressing the energy crisis. A Z-scheme photocatalyst composed of a Re(i) complex and a polymeric semiconductor (g-C3N4) effectively converts CO2 to CO under low-intensity visible light. The improved efficiency is attributed to electronic interaction between Re(i) and g-C3N4 and the enhanced electron injection from g-C3N4 to the Re(i) complex. Density Functional Theory (DFT) investigation reveals that the substrate-supported Re complex (Re(bpy-COOH)/g-C3N4) exhibits lower energy barriers for key CO2 reduction reactions compared to pure g-C3N4, leading to enhanced CO2RR activity. The findings provide valuable insights into CO2 reduction under different irradiation conditions.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Article
Chemistry, Multidisciplinary
Thong Nguyen-Minh Le, Thu Bao Nguyen Le, Phat Tan Nguyen, Trang Thuy Nguyen, Quang Ngoc Tran, Toan The Nguyen, Yoshiyuki Kawazoe, Thang Bach Phan, Duc Manh Nguyen
Summary: Direct oxidation of methane over oxo-doped ZIF-204, a bio-mimetic metal-organic framework, is investigated using first-principles calculations. The modified ZIF-204 with doped oxo species is found to be a promising catalyst for methane oxidation, as it exhibits weak binding and efficient adsorption energy. The presence of the oxo group enables the reactions to occur via both a concerted direct oxo insertion mechanism and a hydrogen-atom abstraction radical rebound mechanism.
Article
Multidisciplinary Sciences
Hieu T. Hoang, Dai Cao Truong, Nguyen Huynh Tuan Anh, Yoshiyuki Kawazoe, Do Duc Cuong, Bach Thang Phan
Summary: First-principles electronic structure and Boltzmann transport calculations were used to study the electronic and thermoelectric properties of Ga-doped ZnO (GZO). GZO showed similar behavior with pristine ZnO, except for the position of Fermi level which was affected by the additional electron. It is suggested that controlling the Ga concentration can optimize the power factor of GZO.
ARABIAN JOURNAL FOR SCIENCE AND ENGINEERING
(2023)
