A5010162353- 2D Materials and Applications
- Graphene research and applications
- Fullerene Chemistry and Applications
- MXene and MAX Phase Materials
- Boron and Carbon Nanomaterials Research
- Infrared Target Detection Methodologies
- Advanced Measurement and Detection Methods
- Perovskite Materials and Applications
- Carbon Nanotubes in Composites
- Magnetic and transport properties of perovskites and related materials
- Ga2O3 and related materials
- Multiferroics and related materials
- Advanced Chemical Physics Studies
- Ferroelectric and Piezoelectric Materials
- Synthesis and Properties of Aromatic Compounds
- Thermal properties of materials
- Microwave Dielectric Ceramics Synthesis
- Advanced Thermoelectric Materials and Devices
- Electronic and Structural Properties of Oxides
- Advanced Condensed Matter Physics
- Advanced Photocatalysis Techniques
- Gas Sensing Nanomaterials and Sensors
- Magnetic properties of thin films
- ZnO doping and properties
- Calibration and Measurement Techniques
Southern University of Science and Technology
2020-2024
Renmin University of China
2020-2024
University at Buffalo, State University of New York
2017-2022
Shanghai University
2014-2022
University of Science and Technology of China
2020
State University of New York
2019
Buffalo BioLabs
2019
National University of Defense Technology
2016-2017
Target (United States)
2017
MXenes are a large family of layered transition metal carbide/nitride materials that possess number desired properties such as flexible chemical composition, high mechanical strength, and excellent structural stability.
Removing valley degeneracy is a necessary condition for manipulating degrees of freedom and storing information in future spintronics. Magnetic proximity effect has been demonstrated to be an effective way introduce exchange interactions, especially the case two-dimensional (2D) van der Waals (vdW) heterostructures. We have explored electronic properties physics 2D ${\mathrm{WSe}}_{2}/{\mathrm{CrI}}_{3}$ using first-principles calculations. Our results show that splitting 2 meV achieved...
Abstract Flexible thermoelectric devices hold significant promise in wearable electronics owing to their capacity for green energy generation, temperature sensing, and comfortable wear. However, the simultaneous achievement of excellent multifunctional sensing power generation poses a challenge these devices. Here, ordered tellurium‐based hetero‐nanowire films are designed flexible by optimizing Seebeck coefficient factor. The obtained can efficiently detect both object environment...
The electronic structure of two-dimensional (2D) materials are inherently prone to environmental perturbations, which may pose significant challenges their applications in or optoelectronic devices. A 2D material couples with its environment through two mechanisms: local chemical coupling and nonlocal dielectric screening effects. is often difficult predict control experimentally. Nonlocal screening, on the other hand, can be tuned by choosing substrates layer thickness a controllable...
Machine learning (ML) has advantages in studying fundamental properties of materials and comprehending structure-property correlations. In this study, we employed sure independence screening sparsifying operator (SISSO) method (ML technique) to explore the experimental dielectric constant, temperature coefficient frequency resonator, quality factor inorganic oxide microwave materials. Among constructed white-box models, highest accuracy, with a determination (R2) 0.8, was observed predicting...
Using machine learning (ML) to construct interatomic interactions and thus potential energy surface (PES) has become a common strategy for materials design simulations. However, those current models of (MLIP) provide no relevant physical constrains, may owe intrinsic out-of-domain difficulty which underlies the challenges model generalizability scalability. Here, by incorporating physics-informed Universal-Scaling law nonlinearity-embedded interaction function, we develop Super-linear MLIP...
The antiaromatic carbon ring C<sub>16</sub> is transformed into a molecule with dual aromaticity feature by encapsulation of uranium atom.
We present a systematic study of the quasiparticle band structures transition-metal halides CuCl, CuBr, AgCl, and AgBr. show that GW calculations for cuprous are significantly more challenging computationally than ZnO, much-discussed extreme case. The local-density approximation (LDA) within density functional theory severely underestimates gaps CuCl CuBr due to inaccurate treatment semicore $d$ electrons. As result, many-body perturbation ${\mathrm{G}}^{0}{\mathrm{W}}^{0}$ approach fail...
Combining the particle-swarm optimization method with first-principles calculations, we explore a new category of two-dimensional (2D) monolayers composed solely element selenium. Three stable structures are screened from outputs crystal search computations, namely T-Se (1T-MoS2-like), C-Se (tiled 1D helical chain), and S-Se (square structure). Phonon as well formation energy calculations have been performed to confirm stability three phases. The electronic structure show that both...
Low-dimensional materials provide a unique platform for exploring exotic properties that are otherwise unachievable in bulk solids. ${\mathrm{C}}_{3}\mathrm{N}$ and ${\mathrm{C}}_{3}\mathrm{B}$ two graphene-derived two-dimensional (2D) ordered alloys have attracted increasing research attention. These best known their remarkable stability moderate band gaps, thus, suitable range of applications. Perhaps the most interesting feature electronic structures is existence nearly parallel valence...
The layered semiconductor tin selenide has recently attracted much interest, particularly as a very promising candidate for thermoelectric applications. Unfortunately, natural samples are far from optimal, so the focus been on understanding fundamental physics improvement through guided materials design. This work exploits rich chemical-bonding characters of SnSe, its unusual multivalley electronic structure, and strong electron-lattice coupling to engineering near-edge with an eye toward...
Layer-dependent quasiparticle band structures of the newly emerged honeycomb C3N are systematically studied using both density functional theory and GW methods. The calculated gap for monolayer is about 1.5 eV. This moderate may be ideal future electronics applications. Our result in marked contrast with a recent experimental report 0.39 eV calls verifications. Interlayer chemical coupling effects on electronic structure investigated several bilayer models. depends sensitively layer stacking...
Atomically thin black phosphorus (BP) is a promising two-dimensional material for fabricating electronic and optoelectronic nano-devices with high mobility tunable bandgap structures. However, the charge-carrier in few-layer phosphorene (monolayer BP) mainly limited by presence of impurity disorders. In this study, we demonstrate that vertical BP heterostructure devices offer great advantages probing electron states monolayer at temperatures down to 2 K through capacitance spectroscopy....
The micromotion dynamics and geometrical shape are considered to be essential characteristics for exoatmospheric targets discrimination. Many methods have been investigated retrieve the features using radar signals returned from of a given shape. We explore way jointly estimating parameters infrared (IR) in remote detection distance. It is found that target would induce periodic fluctuating variation on IR irradiance intensity signature. In addition characteristics, fluctuation could also...
First principles calculations based on density functional theory were performed to study the electronic structure and magnetic properties of β-Ga<sub>2</sub>O<sub>3</sub> in presence cation vacancies.
Unstable tri-metallofullerenes Ln 3 @C 80 are greatly stabilized in their cationic form. The stability of @C80 + originates from a three-center two-electron metal–metal bond that compensates for the Coulomb repulsion between metal ions.
Dzyaloshinskii-Moriya interaction (DMI) is the primary mechanism for realizing real-space chiral spin textures, which are regarded as key components next-generation spintronics. However, DMI arises from a perturbation term of spin-orbit and usually weak in pristine magnetic semiconductors. To date, large resulting skyrmions only realized few materials under stringent conditions. Using first-principles calculations, we demonstrate that significant occurs between nearest-neighbor Cr atoms...
Abstract Accurate and efficient predictions of the quasiparticle properties complex materials remain a major challenge due to convergence issue unfavorable scaling computational cost with respect system size. Quasiparticle G W calculations for two-dimensional (2D) are especially difficult. The unusual analytical behaviors dielectric screening electron self-energy 2D make conventional Brillouin zone (BZ) integration approach rather inefficient require an extremely dense k -grid properly...
The development of reliable and flexible machine learning based interatomic potentials (ML-IPs) is becoming increasingly important in studying the physical properties complex condensed matter systems. Besides structure descriptor model for total energy decomposition, trial-and-error approach used design training dataset makes ML-IP hardly improvable modeling materials with chemical bond hierarchy. In this work, a dual adaptive sampling (DAS) method an on fly ambiguity threshold was developed...
The polymerization of fullerenes is a significant method for obtaining fullerene-based materials that possess intriguing properties. Metallofullerenes, as notable type fullerene derivatives, are also capable undergoing polymerization, potentially resulting in the creation metallofullerene polymers. However, there currently limited knowledge regarding process metallofullerenes. In this study, we have selected Ca@C 60 representative compound to investigate objective research determine whether...
Tungsten-bronze-type material Ba6-3xRE8+2xTi18O54, (RE = rare earth elements) is an important microwave dielectric that has shown great promises for future miniaturization of devices because its high constant, low loss, and tunabilities, there still much room improvement. With their proven predictive power, first-principles calculations may greatly help accelerate materials optimization by reducing or eliminating the expensive time-consuming experimental trial-and-error process. However,...
Shape serves as an important additional feature for space target classification, which is complementary to those made available. Since different shapes lead projection functions, the property can be regarded one kind of shape feature. In this work, problem estimating function from infrared signature object addressed. We show that any rotationally symmetric approximately represented a linear combination some base functions. Based on fact, signal model emissivity-area product sequence...