Wencai Yi

Wencai Yi
Qufu Normal University · Physics Department

PhD

About

70
Publications
18,893
Reads
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1,049
Citations
Additional affiliations
December 2020 - December 2024
Qufu Normal University
Position
  • Associate Professor
July 2018 - December 2020
Qufu Normal University
Position
  • Lecturer
September 2013 - June 2018
Jilin University
Position
  • PhD Student

Publications

Publications (70)
Article
It is a major challenge to synthesize crystalline transition-metal nitride (TMN) ultrathin nanocrystals due to their harsh reaction conditions. Herein, we report that highly crystalline tungsten nitride (W2N, WN, W3N4, W2N3) nanocrystals with small size and excellent dispersibility are prepared by a mild and general in situ surface restraint-induce...
Article
Full-text available
Directly and quickly detecting toxic gases in the air is urgently needed in industrial production and our daily life. However, the poor gas selectivity and low sensitivity under ambient conditions limit the development of gas sensors. In this work, we demonstrate that the penta-BeP2 monolayer is an excellent toxic gas sensor by using first-principl...
Article
All-nitrogen solids, if successfully synthesized, are ideal high-energy-density materials because they store a great amount of energy and produce only harmless N2 gas upon decomposition. Currently, the only method to obtain all-nitrogen solids is to apply high pressure to N2 crystals. However, products such as cg-N tend to decompose upon releasing...
Code
Creating INCAR/KPOINTS/POTCAR/POSCAR file for VASP simulations Creating nanotube from any two dimensional materials Creating Moires superlattice Creating heterojunction from two 2D materials Reading energy from OUTCAR ...
Article
Full-text available
Using swarm-intelligence structure-search method in conjunction with structure design via the assembly of organic units, we identified a novel holey α-C 3 N 2 monolayer as superior anode material of LIBs with ultra-high specific capacity.
Article
Two-dimensional (2D) Dirac cone materials have received wide attention for their advanced properties, such as nearly-zero effective masses and ultrahigh carrier mobility. However, the robust zero bandgap limited their applications in high-performance electronic devices. In this work, we proposed a series of new 2D Dirac cone materials, termed as g-...
Article
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Nanostructured silicon carbide (SiC) materials are expected to have bright prospect in application as high-performance electrode materials with excellent charge–discharge cycling stability. However, the exploration of SiC-based micro-supercapacitors (MSCs) still remains a grand challenge seriously hampered by low areal capacities and complicated mu...
Article
Lead-free double-perovskite Cs2SnX6 (X=Cl, Br, I) containing Sn⁴⁺ is a more stable lead-free photovoltaic material than its homologue CsSnX3. However, its stability in air still affects its application. In this Letter, lead-free inorganic Cs2SnX6 (X = Cl, Br, I) nanocrystals (NCs) were synthesized by a hot injection method and in-situ loaded into m...
Article
Dirac materials have received attracting attentions due to their intriguing properties and potential applications in advanced electronics. In this work, we reported 44 new two-dimensional Dirac materials, named ABX6 monolayers, by constructing group IVA, VA, and VIA elements with the same structural prototype. Our first principle calculations revea...
Article
Energy density can be substantially raised and even maximized if the bulk of an electrode material is fully utilized. Transition metal oxides (TMOs) based on conversion reaction mechanism are the imperative choice due to either constructing nanostructure or intercalation pseudocapacitance with their intrinsic limitations. However, the fully bulk ut...
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Whereas p type semiconducting diamond is well-developed with boron doping, it is still challenge to directly determine boron content within type IIb diamonds in material science. In this work, we show a systematic study on analysis of electronic Raman effect in boron-doped diamond (BDD) containing boron ranging from several to $10 4 ppm. Beside a s...
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GeP3 materials are attracting broad research interest due to their typical puckered layer structure, high carrier mobility, and chemical stability. This peculiarity expedites the independent control of anisotropic electrical and thermal conductance, which is thus expected to possess great thermoelectric potential. Nevertheless, the metal characteri...
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Transition metal nitrides have been widely studied due to their high electrical conductivity and excellent chemical stability. However, their preparation traditionally requires harsh conditions because of the ultrahigh activation energy barrier they need to cross in nucleation. Herein, we report three-dimensional porous VN, MoN, WN, and TiN with hi...
Article
The Dirac materials possess characters of massless fermions, ultrahigh carrier mobility, and many other novel features, which make them have significant applications in the massless and dissipationless quantum devices. Here we found that the hydrogenation of semi-conducting PC6 (HPC6) monolayer could produce a new Dirac material. The fully optimize...
Preprint
Two-dimensional (2D) materials with Dirac cones have been intrigued by many unique properties, i.e., the effective masses of carriers close to zero and Fermi velocity of ultrahigh, which yields a great possibility in high-performance electronic devices. In this work, using first-principles calculations, we have predicted a new Dirac cone material o...
Article
Cesium-based inorganic perovskite solar cells (PSCs), especially for the CsPbI2Br-based solar cells, have attained extensive attention due to its excellent thermal and phase stability. Solution-prepared CsPbI2Br films usually have some defects which demand to be passivated for PSCs and also their degradations often happen at the grain boundaries (G...
Article
Anisole, as an aromatic oxygenate lignin model compound, which can be selectively cleaved into benzene over Ni/C at high temperature. On the basic of experimental results, the hydrodeoxygenation (HDO) mechanism of anisole was investigated on clean Ni (111) surface by using computational techniques. Based on static energies, the microkinetic modelin...
Article
Sensitivity is an important factor to be sensing materials, especially for the chemically inert poisonous Hg⁰. In this work, we reported that the unpassivated Ti2C nanosheet is a potential candidate as the Hg⁰ sensing material by using first-principles calculations. The calculation results reveal that the distinct Hg⁰ adsorption behaviors on the se...
Article
A new Nd3+ ions doped NIR laser crystal of Na5Lu(MoO4)4 was grown in a 4Na2O–5MoO3 flux through the top-seeded solution growth (TSSG) technique. Thermal analysis indicated that Na5Lu(MoO4)4 melted incongruently...
Article
Full-text available
Recently, it has been reported that high-pressure synthesized lithium pentazolates could be quenched down to ambient conditions. However, the crystalline structures of LiN5 under ambient conditions are still ambiguous. In this work, the structures of LiN5 compound were directly explored at atmospheric pressure by using a new constrain structure sea...
Article
MoN and Mo2C are important functional materials, however, due to the high activation energy barrier in their nucleation, the synthesis of them generally requires harsh conditions such as high temperature (> 1000 oC) and high pressure (several GPa). The extreme conditions also hinder the acquisition of their ultrafine nanostructures. Herein, we repo...
Article
Because of the unique layered structure, black phosphorus (BP) provides a possibility of relatively independent control in electrical and thermal conductivity for thermoelectrical applications. It is therefore of great interest to realize high-performance BP-based thermoelectrics as flexible non-toxic and ultralight devices in spite of the low ener...
Article
BeN10 has the highest nitrogen mass concentration (up to 94%) around metal pentazolates. However, it is still a challenge to directly confirm the microstructure and property of the most stable BeN10 under ambient due to the metastable feature of energetic materials. In the present study, we directly detected a new BeN10 crystalline structure under...
Article
Full-text available
Molybdenum nitride (δ–MoN) is an important functional material due to its impressive catalytic, energy storage, and superconducting properties. However, the synthesis of δ–MoN usually requires extremely harsh conditions; thus, the insight into δ−MoN is far behind that of oxides and sulfides of molybdenum. Herein, we report that ultrathin δ−MoN nano...
Article
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Lithium-rich phosphides have recently attracted considerable attention in their potential application as high-capacity and high-rate anodes for lithium-ion batteries (LIBs). However, it is still a lack of a promising candidate thus far because of the poor electrical conductivity or huge volume change in the already known Li-P compounds. In this wor...
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Two-dimentional (2D) layered bismuth (Bi) with thickness-dependent direct bandgap (0-0.55 eV) has attracted ever-increasing research interest in electronics, energy storage and conversion devices. However, few-layer Bi nanosheets (NSs) are easily oxidized under ambient conditions. Searching for a convenient and low-cost strategy to produce high-qua...
Article
Hydrogen production from water splitting by sunlight is a promising approach to solve the increasing energy and environmental crises, and two-dimensional (2D) g-C3N4 monolayer is a red star in this realm. However, it suffers from low quantum efficiency caused by fast combination of photogenerated electrons and holes. In this work, we investigate th...
Article
Full-text available
Black phosphorus (BP) has attracted great attention for applications in thermoelectric devices, owing to its unique in‐plane anisotropic electrical and thermal properties. However, its limited conversion efficiency hinders practical application. Here, the thermoelectric properties of 1D BP nanotubes (BPNTs) with different tube chirality are investi...
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Stabilizing pentazolate anion in solid compounds is a challenging and important approach toward making environmentally friendly high energy density materials. Using a constrained crystal structure search method and rigorous bond analysis, we predicted the metastable structures of Al (N5)3 and Mg(N5)2. In contrast to common wisdom, our work demonstr...
Article
In this paper, ZnO nanofibers were prepared by electrospinning. The as-prepared ZnO electrospun fibers were treated with plasma. The morphology, structure and element content of the ZnO nanofibers greatly changed after treatment with different plasmas. The test results indicated that the acetone-sensing performance was remarkably improved for oxyge...
Article
As a powerful non-destructive and label-free detection technology, surface-enhanced Raman scattering (SERS) has been widely used in environmental-pollutant detection, biological-tissue sensing, molecular fingerprint analysis and so on. Different from the traditional SERS substrates represented by noble metals and semiconductors, herein, we report a...
Article
Full-text available
A series of excellent works have demonstrated that high-nitrogen-content metal pentazolate (cyclo-N5–) compounds could be stabilized by high pressure. However, under ambient conditions, low stability precludes their synthesis and application in the field of high-energy-density material. In this work, by using a constrained structure search method,...
Article
Full-text available
As a non-destructive and label-free detection technology, surface-enhanced Raman scattering (SERS) has been widely used in environmental-pollutant detection, biological-tissue sensing, molecular fingerprint analysis, and so on. Herein, we report an active SERS material, namely quasi-metallic WO2 nanodendrites. Due to the dual boosts of electromagne...
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The polycrystalline diamond with high mechanical properties and excellent thermal stability are playing important role in industry and material science. However, the increased inherent brittle strength with the increasing of hardness has severely limited their further widespread application. In this work, we produced well-sintered nano-polycrystall...
Article
Graphene and carbon nanotubes (CNT) are the representatives for two-dimensional (2D) and one-dimensional (1D) forms of carbon, both exhibiting unique geometric structures and peculiar physical and chemical properties. Herein, we propose a family or series of 2D carbon-based highly anisotropic Dirac materials by weaving together an array of CNTs by...
Article
Electrochemical N2 reduction reaction (NRR) catalyzed by transition-metal-based electrocatalysts offers the sustainable strategy to directly convert N2 to NH3 at ambient conditions, but it is still extremely challenging for such catalysts to simultaneously obtain a high Faradaic efficiency (FE) and a large NH3 yield. Herein, we report the zero-vale...
Article
Full-text available
Black phosphorus (BP) has emerged as a promising thermoelectric candidate because of its strong electronic and thermal anisotropy, suggesting a large σ/κ ratio can be realized by controlling carrier transport orientation for a potentially high ZT. Nevertheless, to date, low conversion efficiency (ZT ≈0.08, 300 K) and poor stability of BP remain the...
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Nonlinear optical (NLO) materials have an ability to generate new coherent light. At the present stage, three dimensional (3D) mid-infrared NLO materials suffer from various deficiencies such as low laser damage thresholds (LDTs) for AgGaQ2 (Q = S, Se); the band gaps of most intensively studied two-dimensional (2D) NLO materials are not wide enough...
Article
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Compared with the noble-metal surface-enhanced Raman scattering (SERS) substrates activated by the surface plasmon resonance (SPR)-induced electromagnetic mechanism (EM), the relative low sensitivity and stability of the chemical mechanism (CM)-based substrates are the biggest obstacles to their applications. Herein, we report that quasi-metallic V...
Article
Based on ab initio density functional calculations and global optimization algorithm, here we propose a novel two-dimensional (2D) InP3 allotrope (named δ-InP3 monolayer), which has much lower formation energy and exfoliation energy than previous known β-InP3 monolayer. An indirect band gap of 0.51 eV is found in the δ-InP3 monolayer and could be e...
Article
In this paper, p-type thermoelectric material Te–Se solid solutions have been successfully prepared by the high-pressure technique. The thermal conductivity of Te was depressed sharply by Se alloying. An extremely low thermal conductivity ∼0.27 W m⁻¹ K⁻¹ was obtained for Te alloyed with 15 mol% Se, which near the theoretical minimum, κmin. The bipo...
Article
Compared with noble metals, improving the sensitivity of semiconducting surface-enhanced Raman scattering (SERS) substrates is of great significance to their fundamental research and practical application of Raman spectroscopy. In this communication, it is found that the SERS sensitivity is increased by 10000 times by reducing the semiconducting Ti...
Article
We employed density functional theory plus the on-site Coulomb repulsion (DFT + U) method to investigate the mechanism of NO reduction with CO on the Co3O4(110)-B and CoO(110) surfaces. The surface oxygen vacancies are first generated by CO oxidation through the Mars–van Krevelen mechanism on both surfaces and then replenished by adsorbing NO molec...
Article
We demonstrate that metallic carbide nanoparticles with strong localized surface plasmon resonance effect (LSPR) could be used as SERS substrates to detect trace substances for the first time. Although the...
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We have performed a systematic study on the effect of microporosity to the energy stability and electronic properties of graphene-like materials, including the 2D C, B and B-C allotropes. We used a modified crystal structure-search method to yield planar structures by systematically varying microporosity. Our results show that the energy stability...
Article
Compared to noble metals, semiconductor surface enhanced Raman spectrum (SERS) substrates are much cheaper, but their poor sensitivity and stability limits their applications. Here, we report an remarkable enhancement of Raman signals observed from hybrid WO2/C ultrathin nanowire beams. The outstanding enhancement factor (EF) of 1.3 × 106 is achiev...
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A new two-dimensional phosphorus nitride monolayer (P21/c-PN) with distinct structural and electronic properties is predicted based on first-principle calculations. Unlike pristine single-atom group V monolayers such as nitrogene, phosphorene, arsenene, and antimonene, P21/c-PN has an intrinsic direct band gap of 2.77 eV that is very robust against...
Article
Semiconductor-based surface-enhanced Raman spectroscopy are getting more and more attention because of their great price advantage. One of the biggest obstacles to the large-scale application of them is the poor stability. Here, we report that plasmonic MoO2 nanospheres can be used as a highly sensitive and stable semiconducting-substrate material...
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Two-dimensional materials have received intensive attention recently due to their superior transport and optical properties and their potential roles in future nanoscale devices. Comparing with three-dimensional materials, there is still lack of variety of 2D materials especially with desired band gap. The number of wide gap 2D materials is quite l...
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We propose a series of planar boron allotropes with honeycomb topology and demonstrate that their band structures exhibit Dirac cones at the K point, the same as graphene. Especially, the Dirac point of one honeycomb boron sheet locates precisely on the Fermi level, rendering it as a topologically equivalent material as graphene. Its Fermi velocity...
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Zigzag graphene nanoribbons (ZGNRs) are known to carry interesting properties beyond graphene, such as finite and variable band gaps. More interestingly, the edges of ZGNRs are magnetic due to single occupation of carbon dangling bonds (DB). However, the magnetic moments at two different edge sides couple antiferromagnetically, leading to a zero gl...
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Compared with noble metals, semiconductors with surface plasmon resonance effect are another type of SERS substrate materials. The main obstacles so far are that the semiconducting materials are often unstable and easy to be further oxidized or decomposed by laser irradiating or contacting with corrosive substances. Here, we report that metallic Mo...
Data
Supplementary figures, supplementary table, supplementary methods and supplementary references.
Article
Full-text available
As a very important chemical raw material, the selective formation of benzaldehyde from toluene at preparative or industrial levels requires the use of highly corrosive chlorine and high reaction temperatures, which severely corrodes equipment, pollutes the environment, and consumes a lot of energy. Herein, we report a robust and highly active cata...