A5006475665- Perovskite Materials and Applications
- Chalcogenide Semiconductor Thin Films
- Quantum Dots Synthesis And Properties
- Electronic and Structural Properties of Oxides
- Semiconductor materials and devices
- 2D Materials and Applications
- Advanced Photocatalysis Techniques
- Ga2O3 and related materials
- Semiconductor materials and interfaces
- Copper-based nanomaterials and applications
- MXene and MAX Phase Materials
- Advancements in Semiconductor Devices and Circuit Design
- Gas Sensing Nanomaterials and Sensors
- ZnO doping and properties
- Ferroelectric and Piezoelectric Materials
- Machine Learning in Materials Science
- Graphene research and applications
- GaN-based semiconductor devices and materials
- Nanowire Synthesis and Applications
- Surface and Thin Film Phenomena
- Magnetic and transport properties of perovskites and related materials
- Molecular Junctions and Nanostructures
- Ferroelectric and Negative Capacitance Devices
- Covalent Organic Framework Applications
- Quantum and electron transport phenomena
East China Normal University
2019-2025
Advanced Materials and Devices (United States)
2025
Beijing Forestry University
2024
Polar Research Institute of China
2019-2023
Qingdao University
2022-2023
United States Department of Energy
2018-2020
National Energy Technology Laboratory
2018-2020
KBase
2020
Shanxi University
2019
China Three Gorges University
2019
Abstract Two-dimensional (2D) van-der-Waals (vdW) layered ferroelectric semiconductors are highly desired for in-memory computing and photovoltaics or detectors. Beneficial from the weak interlayer vdW-force, controlling structure by twist/translation doping is an effective strategy to manipulate fundamental properties of 2D-vdW semiconductors, which has contributed newly-emerging sliding ferroelectricity. Here, we report unconventional room-temperature ferroelectricity, both out-of-plane...
Abstract Intriguing “slidetronics” has been reported in van der Waals (vdW) layered non-centrosymmetric materials and newly-emerging artificially-tuned twisted moiré superlattices, but correlative experiments that spatially track the interlayer sliding dynamics at atomic-level remain elusive. Here, we address decisive challenge to in-situ trace induced polarization reversal vdW-layered yttrium-doped γ-InSe, step by atom atom. We directly observe real-time a 1/3-unit cell along armchair...
The electron–phonon scattering has been much suppressed in CVD MoS<sub>2</sub>, leading to high carrier mobility improvement up 60 cm<sup>2</sup> V<sup>−1</sup> s<sup>−1</sup>.
Abstract It is believed that promoting the fraction of ferroelectric orthorhombic phase (o‐phase) through O‐poor growth conditions can increase spontaneous polarization HfO 2 and (Hf,Zr)O thin films. However, first‐principles calculations show may be limited by easy formation point defects in tetragonal phases , ZrO . Their dominant defects, O interstitial (O i ) under O‐rich vacancy ( V condition, have low energies quite high density (10 16 –10 19 cm −3 for 800–1400 K temperature)....
Abstract Defect passivation via additive and energetic modification interface engineering are two effective strategies for achieving high‐performance perovskite solar cells (PSCs). Here, the synergies of pentafluorophenyl acrylate when used as additive, in which it not only passivates surface defect states but also simultaneously modifies energetics at perovskite/Spiro‐OMeTAD to promote charge transport, shown. The additive‐induced synergy effect significantly suppresses both defect‐assisted...
The gate-all-around (GAA) field-effect transistor (FET) holds great potential to support next-generation integrated circuits. Nanowires such as carbon nanotubes (CNTs) are one important category of channel materials in GAA FETs. Based on first-principles investigations, we propose that SiX2 (X = S, Se) nanowires promising can significantly elevate the performance sub-5 nm nanowire FETs exhibit excellent ballistic transport properties meet requirements 2013 International Technology Roadmap...
Using density functional theory (DFT) with generalized gradient approximations (GGA) and the projector-augmented wave method, we have investigated structure, energetics, elastic tensors, mechanical properties of four crystalline forms Ta${}_{2}$O${}_{5}$ exact stoichiometry as well a model amorphous structure. We also constructed virtual crystal potential to address partial oxygen occupancy compared it models explicit vacancies oxygen-rich system. Our calculations show that these polymorphs...
Soft phonon modes in strongly anharmonic crystals are often neglected calculations of phonon-related properties. Herein, we experimentally measure the temperature effects on band gap cubic SrTiO3, and compare with first-principles by accounting for electron-phonon coupling using harmonic modes. The show an increase either Allen-Heine-Cardona theory or finite-displacement approach, semilocal hybrid exchange-correlation functionals. This finding is contrast experimental results that a decrease...
We explore <italic>via</italic> first-principles the impact of oxygen vacancies on electronic structure and optical responses ABO<sub>3−δ</sub> (A = La, Sr; B Cr, Mn) perovskites, which provides a reference for gas sensing applications.
Abstract Through first‐principles calculations, it is found that two lattice‐matched halide double‐perovskites, Cs 2 NaBiBr 6 and AgBiBr , have a type‐I band alignment can form highly miscible alloys in which the disordering makes bandgaps become direct activates transition from valence to conduction edge, leading strong optical absorption high radiative recombination rate. The of are tunable wide range 1.93–3.24 eV, while lattice constants remain unchanged. This advantage inspires design...
Amorphous transparent conductors (a-TCs) are key materials for flexible and electronics but still suffer from poor p-type conductivity. By developing an amorphous Cu(S,I) material system, record high hole conductivities of 103–104 S cm–1 have been achieved in a-TCs. These comparable with commercial n-type TCs made indium tin oxide 100 times greater than any previously reported Responsible the conduction is overlap large p-orbitals I– S2– anions, which provide a transport pathway insensitive...
As divacancy (VV) and nitrogen-vacancy (NV) color centers in 4H-SiC have attracted significant interest for their potential quantum technologies, the origins of photoluminescence (PL) signals (such as PL5–PL8) observed near VVs (PL1–PL4) remain a mystery. In this paper, multiple defect clusters are designed by combining with intrinsic defects common extrinsic elements including oxygen, nitrogen, hydrogen. Based on first-principles calculations spin configuration, formation energy,...
As the sliding ferroelectricity (SF) emerges as a potential approach to develop low-power ferroelectric electronics, fabricating high-quality SF van der Waals (vdW) crystals is of great importance. For material γ-InSe, doping with proper elements has been verified be an effective method suppress stacking faults and stabilize polarization. However, underlying mechanism not understood, rule select remains unclear. Herein, using first-principles simulations, we perform comparative study on...
Electron beam irradiation is an important approach for defect engineering of two-dimensional materials. In the monolayer MoS2, sulfur atoms get displaced by electron-nuclei collisions with low threshold displacement energy (TDE), which are assisted electronic excitations caused electron-electron collisions. this study, using real-time time-dependent density functional theory, displacements studied dynamics excited-state carriers comprehensively considered. The rapidly recombine in case band...
Reducing heterointerface nonradiative recombination is a key challenge for realizing highly efficient perovskite solar cells (PSCs). Motivated by this, facile strategy developed via interfacial energetics reversal to functionalize heterointerface. A surfactant molecule, trichloro[3-(pentafluorophenyl)propyl]silane (TPFS) reverses surface from intrinsic n-type p-type, evidently demonstrated ultraviolet and inverse photoelectron spectroscopies. The reconstructed match well with the upper...
Two distinct bonding configurations have been identified for individually adsorbed ${\text{C}}_{60}$ molecules on the elbow site of Au(111) using scanning tunneling microscopy: a strong configuration where molecule sits in single-atomic-layer-deep pit and weak directly above dislocation site. Density-functional theory calculations show that most stable involves sitting inside seven-atom with 2.56 eV adsorption energy.
Amorphous tantala, titania, and hafnia are important oxides for biomedical implants, optics, gate insulators. Understanding the effects of oxide doping is crucial to optimize performance in these applications. However, no molecular dynamics potentials have been created date that combine other would allow computational analyses doping-dependent structural mechanical properties. We report a novel set computationally efficient, two-body modeling van der Waals covalent interactions reproduce...