Post-anthesis dry matter and nitrogen accumulation, partitioning, and translocation in maize under different nitrate-ammonium ratios in Northwestern China.

Introduction: An appropriate supply of ammonium (NH4+) in addition to nitrate (NO3-) can greatly improve plant growth and promote maize productivity. However, knowledge gaps exist regarding the mechanisms by which different nitrogen (N) fertilizer sources affect the enzymatic activity of nitrogen metabolism and non-structural carbohydrates during the post-anthesis period. Methods: A field experiment across 3-year was carried out to explore the effects of four nitrateammonium ratio (NO3-/NH4+ = 1:0 (N1), 1:1 (N2), 1:3 (N3), and 3:1 (N4)) on postanthesis dry matter (DM) and N accumulation, partitioning, transportation, and grain yield in maize. Results: NO3-/NH4+ ratio with 3:1 improved the enzymatic activity of N metabolism and non-structural carbohydrate accumulation, which strongly promoted the transfer of DM and N in vegetative organs to reproductive organs and improved the pre-anthesis DM and nitrogen translocation efficiency. The enzymatic activities of nitrate reductase, nitrite reductase, glutamine synthetase, glutamine oxoglutarate aminotransferase, and non-structural carbohydrate accumulation under N4 treatment were increased by 9.30%-32.82%, 13.19%-37.94%, 4.11%-16.00%, 11.19%-30.82%, and 14.89%-31.71% compared with the other treatments. Mixed NO3--N and NH4+-N increased the total DM accumulation at the anthesis and maturity stages, simultaneously decreasing the DM partitioning of stem, increasing total DM, DM translocation efficiency (DMtE), and contribution of pre-anthesis assimilates to the grain (CAPG) in 2015 and 2017, promoting the transfer of DM from stem to grain. Furthermore, the grain yield increased by 3.31%-9.94% (2015), 68.6%-26.30% (2016), and 8.292%-36.08% (2017) under the N4 treatment compared to the N1, N2, and N3 treatments. Conclusion: The study showed that a NO3-/NH4+ ratio of 3:1 is recommended for high-yield and sustainable maize management strategies in Northwestern China.

Paclitaxel combined with Compound K inducing pyroptosis of non-small cell lung cancer cells by regulating Treg/Th17 balance.

BACKGROUND: Immune checkpoint inhibitors, which have attracted much attention in recent years, have achieved good efficacy, but their use is limited by the high incidence of acquired drug resistance. Therefore, there is an urgent need to develop new immunotherapy drugs. Compound taxus chinensis capsule (CTC) is an oral paclitaxel compound drug, clinical results showed it can change the number of regulatory T cells and T helper cell 17 in peripheral blood. Regulating the balance between regulatory T cells and T helper cell 17 is considered to be an effective anticancer strategy. Paclitaxel and ginsenoside metabolite compound K are the main immunomodulatory components, it is not clear that paclitaxel combined with compound K can inhibit tumor development by regulating the balance between regulatory T cell and T helper cell 17. METHODS: MTT, EdU proliferation and plate colony formation assay were used to determine the concentration of paclitaxel and compound K. AnnexinV-FITC/PI staining, ELISA, Western Blot assay, Flow Cytometry and Immunofluorescence were used to investigate the effect of paclitaxel combined with compound K on Lewis cell cultured alone or co-cultured with splenic lymphocyte. Finally, transplanted tumor C57BL/6 mice model was constructed to investigate the anti-cancer effect in vivo. RESULTS: According to the results of MTT, EdU proliferation and plate colony formation assay, paclitaxel (10 nM) and compound K (60 µM) was used to explore the mechanism. The results of Flow Cytometry demonstrated that paclitaxel combined with compound K increased the number of T helper cell 17 and decreased the number of regulatory T cells, which induced pyroptosis of cancer cells. The balance was mediated by the JAK-STAT pathway according to the results of Western Blot and Immunofluorescence. Finally, the in vivo results showed that paclitaxel combined with compound K significantly inhibit the progression of lung cancer. CONCLUSIONS: In this study, we found that paclitaxel combined with compound K can activate CD8+ T cells and induce pyroptosis of tumor cells by regulating the balance between regulatory T cells and T helper cell 17. These results demonstrated that this is a feasible treatment strategy for lung cancer.

Enhanced Direct Exchange Interaction and Hybridization by Single-Atom Linkers for High Curie Temperature and Superior Visible-Light Harvesting in Cr3(CN3)2.

Designing two-dimensional (2D) ferromagnetic (FM) semiconductors with elevated Curie temperature, high carrier mobility, and strong light harvesting is challenging but crucial to the development of spintronics with multifunctionalities. Herein, we show first-principles computation evidence of the 2D metal-organic framework Kagome ferromagnet Cr3(CN3)2. Monolayer Cr3(CN3)2 is predicted to be an FM semiconductor with a record-high Curie temperature of 943 K owing to the use of a single-atom linker (N), which results in strong direct d-p exchange interaction and hybridization between dyz/xz and pz of Cr and N, as well as excellent matching characteristics in energy and symmetry. The single-atom linker structural feature also leads to notable band dispersion and a relatively high carrier mobility of 420 cm2 V-1 s-1. Moreover, under the in-plane strain, 2D Cr3(CN3)2 can be tuned to possess a strong visible-light-harvesting functionality. These novel properties render monolayer Cr3(CN3)2 a distinct 2D ferromagnet with high potential for the development of multifunctional spintronics.

Efficacy of acupuncture therapy for spastic paralysis in post-stroke patients: a systematic review and meta-analysis.

BACKGROUND: Despite the potentially good efficacy of acupuncture therapy in the management of post-stroke spastic paralysis demonstrated in previous studies, further verification through meta-analysis can be conducive to eliminating the inconclusive of treatment outcomes in prior findings. This systematic review and meta-analysis were thus performed to comprehensively investigate the effects of acupuncture on the daily living abilities, upper and lower limb motor function, and related functional indices of post-stroke patients with spastic paralysis. METHODS: We conducted a computer search to collect data from PubMed, PEDro, Clinical SportDiscus, and Scopus. The inclusion criteria followed the Population-Intervention-Comparison-Outcome (PICO) principle. Literature screening, data extraction, and quality assessment of the research articles were performed by two independent investigators. Standard mean difference and 95% confidence intervals of the data were analyzed using either a random-effects model or a fixed-effects model. RESULTS: Acupuncture therapy appeared to be effective in mitigating the limb pain of post-stroke patients with spastic paralysis (RR = -0.04, 95% CI: -0.26, 0.17), ameliorating their daily life ability (RR = 4.66, 95% CI: -0.74, 10.05), and improving their hand function (RR = 0.65, 95% CI: 0.40, 0.90) and lower limb function (RR = 0.35, 95% CI: 0.09, 0.62). CONCLUSION: Acupuncture therapy provides more pronounced improvement in the daily life ability and limb motor function of post-stroke patients with spastic paralysis than conventional treatment regimens. Thus, acupuncture therapy can be a viable treatment option for the management of spastic paralysis following stroke.

LW-213 induces immunogenic tumor cell death via ER stress mediated by lysosomal TRPML1.

Dying tumor cells release biological signals that exhibit antigenicity, activate cytotoxic T lymphocytes, and induce immunogenic cell death (ICD), playing a key role in immune surveillance. We demonstrate that the flavonoid LW-213 activates endoplasmic reticulum stress (ERS) in different tumor cells and that the lysosomal calcium channel TRPML1 mediates the ERS process in human cellular lymphoma Hut-102 cells. Apoptotic tumor cells induced by ERS often possess immunogenicity. Tumor cells treated with LW-213 exhibit damage-associated molecular patterns (DAMPs), including calreticulin translocation to the plasma membrane and extracellular release of ATP and HMGB1. When co-cultured with antigen-presenting cells (APCs), LW-213-treated tumor cells activated APCs. Two groups of C57BL/6J mice were inoculated with Lewis cells: a "vaccine group", which demonstrated that LW-213-treated tumor cells promote the maturation of dendritic cells and increase CD8+ T cells infiltration in the tumor microenvironment and a "pharmacodynamic group", treated with a combination of LW-213 and PD1/PD-L1 inhibitor (BMS-1), which reduced tumor growth and significantly prolonged the survival time of mice in the "pharmacodynamic group". Therefore, LW-213 can be developed as a novel ICD inducer, providing a new concept for antitumor immunotherapy.

High out-of-plane negative Poisson's ratios and strong light harvesting in two-dimensional SiS2 and its derivatives.

Two-dimensional (2D) materials with negative Poisson's ratios (NPRs) hold tremendous potential in diverse electronic devices. However, most 2D auxetic materials exhibit small out-of-plane NPRs and materials with bi-directional NPRs are rare. In this work, the SiS2 monolayer and its derivatives MX2 (M = Si, Ge, Sn and X = S, Se, Te) are systematically studied via first-principles simulation. We demonstrate that a SiS2 monolayer possesses a remarkable out-of-plane NPR with a value of -1.09 and an in-plane NPR (-0.13). Furthermore, a higher out-of-plane NPR (-1.79) can be achieved in a SnS2 monolayer by element substitution. Remarkably, SiS2 and its derivative MX2 monolayers exhibit excellent light harvesting over the ultraviolet and visible range, and the corresponding electronic properties show robustness against strains. Our results confirm that MX2 monolayers provide an ideal platform to explore auxeticity in two-dimensional limits.

mech2d: An Efficient Tool for High-Throughput Calculation of Mechanical Properties for Two-Dimensional Materials.

Two-dimensional (2D) materials have been a research hot topic in the passed decades due to their unique and fascinating properties. Among them, mechanical properties play an important role in their application. However, there lacks an effective tool for high-throughput calculating, analyzing and visualizing the mechanical properties of 2D materials. In this work, we present the mech2d package, a highly automated toolkit for calculating and analyzing the second-order elastic constants (SOECs) tensor and relevant properties of 2D materials by considering their symmetry. In the mech2d, the SOECs can be fitted by both the strain-energy and stress-strain approaches, where the energy or strain can be calculated by a first-principles engine, such as VASP. As a key feature, the mech2d package can automatically submit and collect the tasks from a local or remote machine with robust fault-tolerant ability, making it suitable for high-throughput calculation. The present code has been validated by several common 2D materials, including graphene, black phosphorene, GeSe2 and so on.

Large tunneling magnetoresistance in spin-filtering 1T-MnSe2/h-BN van der Waals magnetic tunnel junction.

The magnetic tunnel junction (MTJ), one of the most prominent spintronic devices, has been widely utilized for memory and computation systems. Electrical writing is considered as a practical method to enhance the performance of MTJs with high circuit integration density and ultralow-power consumption. Meanwhile, a large tunneling magnetoresistance (TMR), especially at the non-equilibrium state, is desirable for the improvement of the sensitivity and stability of MTJ devices. However, achieving both aspects efficiently is still challenging. Here, we propose a two-dimensional (2D) MTJ of 1T-MnSe2/h-BN/1T-MnSe2/h-BN/1T-MnSe2 with efficient electrical writing, reliable reading operations and high potential to work at room temperature. First, for this proposed MTJ with a symmetrical structure and an antiparallel magnetic state, the degeneracy of the energy could be broken by an electric field, resulting in a 180° magnetization reversal. A first principles study confirms that the magnetization of the center 1T-MnSe2 layer could be reversed by changing the direction of the electric field, when the magnetic configurations of the two outer 1T-MnSe2 layers are fixed in the antiparallel state. Furthermore, we report a theoretical spin-related transport investigation of the MTJ at the non-equilibrium state. Thanks to the half-metallicity of 1T-MnSe2, TMR ratios reach very satisfactory values of 2.56 × 103% with the magnetization information written by an electric field at room temperature. In addition, the performance of the TMR effect exhibits good stability even when the bias voltage increases gradually. Our theoretical findings show that this proposed MTJ is a promising high performance spintronic device and could promote the design of ultralow-power spintronic devices.

Resolving Interface Barrier Deviation from the Schottky-Mott Rule: A Mitigation Strategy via Engineering MoS2-Metal van der Waals Contact.

The Schottky barrier (SB) in the ultraclean van der Waals contact between two-dimensional (2D) MoS2 and three-dimensional (3D) indium (In) strikingly deviates from the Schottky-Mott limit (SML). Herein, on the basis of first-principles calculation, the origin of the SB deviation is brought to bear, as well as a strategy for mitigating the SB deviation. In light of the good agreement between the SB and the corrected SB by interface potential difference (ΔV) and Fermi -level shift (ΔEF) based on the SML, the SB deviation is attributed to the combined effects of ΔV and ΔEF. Furthermore, when a Au, Sc, or Ti thin film is coated on the back side of In, the SB deviation and the sum of ΔV and ΔEF decrease similarly. Importantly, in the Ti coating situation, the SB is reduced to 0.12 eV, notably smaller than the value of 0.30 eV in the Au coating case. This interface engineering can be generalized to regulate the SB between a 2D semiconductor and a 3D alloy.

Highly compressible and macro-porous hydrogels via the synergy of cryogelation and double-network for efficient removal of Cr(VI).

Mechanically robust and macro-porous hydrogels are urgently required for the dynamic removal of heavy metals in wastewater purification field. Herein, a novel microfibrillated cellulose/polyethyleneimine hydrogel (MFC/PEI-CD) with high compressibility and macro-porous structures was fabricated via the synergy of cryogelation and double-network for Cr(VI) adsorption from wastewater. MFCs were pre-cross-linked by bis(vinyl sulfonyl)methane (BVSM) and then formed double-network hydrogels with PEIs and glutaraldehyde below freezing. The SEM showed that the MFC/PEI-CD possessed interconnected macropores with an average pore diameter of 52 µm. Mechanical tests indicated a high compressive stress of 116.4 kPa at 80 % strain, which was 4 times higher than the corresponding MFC/PEI with a single-network. The Cr(VI) adsorption performance of MFC/PEI-CDs was systematically investigated under different parameters. Kinetic studies indicated that the adsorption process was well described by the pseudo-second-order model. Isothermal adsorption behaviors accorded well with Langmuir model with the maximum adsorption capacity of 545.1 mg/g, which was superior to most adsorption materials. More importantly, the MFC/PEI-CD was applied to dynamically adsorb Cr(VI) with the treatment volume of 2070 mL/g. Therefore, this work demonstrates that the synergy of cryogelation and double-network is a novel method for preparing macro-porous and robust materials with promising heavy metal removal from wastewater.

Crop yield and water use efficiency in response to long-term diversified crop rotations.

Crop production and water productivity may be impacted by diverse crop rotation and management practices. A field study was conducted from 2017-2020 in the Loess Plateau to evaluate the effects of crop rotation sequences on pre-planting and post-harvest soil water storage (SWS), annualized crop yield, water use, and water productivity. Crops in rotation included oil flax (Linum usitatissimum L.) (F), wheat (Triticum aestivum L.) (W), potato (Solanum tuberosum L.) (P). Twelve 4-year-cycle crop rotation treatments, along with a continuous oil flax treatment as a baseline, were included. The results showed that the average soil water content under the 0-150 cm soil layer in all treatments was increased after one rotation cycle, and the PWFW treatment achieved the highest SWC (17.1%). The average soil water storage (winter fallow season) and evapotranspiration (ETa) (growing season) under different crop rotation sequences were lower than those under continuous oil flax cropping. The ETa of FFFF increased by 28.9, 2.7, 15.3, and 28.4%, compared to average crop rotations in 2017, 2018, 2019, and 2020, respectively. Crop rotation had a significant effect on average annual yield and water use efficiency (WUE), which varied by year and rotation sequence. The crop rotations with the highest grain yield of oil flax were FFWP (2017), WFWP (2018),WPFF (2019) and FWPF (2020); the grain yield of wheat was highest when the two pre-crops (previously cultivated crops) were F-F, and potato yield was highest when the two pre-crops were W-F (except 2018). On average, the WUE of oil flax was 8.6, 38.7, 22.7, and 42.1% lower with FFFF than other diversity crop rotations in 2017, 2018, 2019, and 2020. We found that the WUE was not the largest when the grain yield of oil flax and wheat was highest. The treatments with maximum grain yield and WUE were not consistent. Our findings also revealed that wheat-potato-oil flax or potato-wheat-oil flax rotation could increase oil flax grain yields while wheat-oil flax-potato-oil flax markedly improved oil flax WUE.

Structural and electrocatalytic properties of copper clusters: A study via deep learning and first principles.

Determining the atomic structure of clusters has been a long-term challenge in theoretical calculations due to the high computational cost of density-functional theory (DFT). Deep learning potential (DP), as an alternative way, has been demonstrated to be able to conduct cluster simulations with close-to DFT accuracy but at a much lower computational cost. In this work, we update 34 structures of the 41 Cu clusters with atomic numbers ranging from 10 to 50 by combining global optimization and the DP model. The calculations show that the configuration of small Cun clusters (n = 10-15) tends to be oblate and it gradually transforms into a cage-like configuration as the size increases (n > 15). Based on the updated structures, their relative stability and electronic properties are extensively studied. In addition, we select three different clusters (Cu13, Cu38, and Cu49) to study their electrocatalytic ability of CO2 reduction. The simulation indicates that the main product is CO for these three clusters, while the selectivity of hydrocarbons is inhibited. This work is expected to clarify the ground-state structures and fundamental properties of Cun clusters, and to guide experiments for the design of Cu-based catalysts.

High-Throughput Computational Screening for Bipolar Magnetic Semiconductors.

Searching ferromagnetic semiconductor materials with electrically controllable spin polarization is a long-term challenge for spintronics. Bipolar magnetic semiconductors (BMS), with valence and conduction band edges fully spin polarized in different spin directions, show great promise in this aspect because the carrier spin polarization direction can be easily tuned by voltage gate. Here, we propose a standard high-throughput computational screening scheme for searching BMS materials. The application of this scheme to the Materials Project database gives 11 intrinsic BMS materials (1 experimental and 10 theoretical) from nearly ~40000 structures. Among them, a room-temperature BMS Li2V3TeO8 (mp-771246) is discovered with a Curie temperature of 478 K. Moreover, the BMS feature can be maintained well when cutting the bulk Li2V3TeO8 into (001) nanofilms for realistic applications. This work provides a feasible solution for discovering novel intrinsic BMS materials from various crystal structure databases, paving the way for realizing electric-field controlled spintronics devices.

The potential of Co3O4 nanoparticles attached to the surface of MnO2 nanorods as cathode catalyst for single-chamber microbial fuel cell.

A simple two-step hydrothermal method was used to prepare the cathode catalyst of microbial fuel cell (MFC). MnO2@Co3O4 composite was successfully prepared by in-situ growth of nano-particle-like Co3O4 on nano-rod-like MnO2. The hybrid products had (121), (310), (311), (400) and (511) crystal planes, rod-like and point-like structures were observed. MnO2@Co3O4 nanohybrids were rich in a variety of metallic elements and provided rich electrochemically active sites. The maximum voltage of MnO2@Co3O4-MFC was 425 mV, the maximum stabilization time was 4 d. The maximum output power was 475 mW/m2, which was 2.24 times that of Co3O4-MFC (212 mW/m2) and 2.63 times of MnO2-MFC (180 mW/m2). The rod-like structure of MnO2 could effectively improve the ion flow efficiency and reduce the transfer resistance, and the point-like structure of Co3O4 can increase the specific surface area of the complex and provide more active sites.

Water and Nitrogen Coupling Increased the Water-Nitrogen Use Efficiency of Oilseed Flax.

Increasing water shortages and environmental pollution from excess chemical nitrogen fertilizer use necessitate the development of irrigation-nitrogen conservation technology in oilseed flax production. Therefore, a two-year split-plot design experiment (2017-2018) was conducted with three types of irrigation (I) levels (no irrigation (I0), irrigation of 1200 m3 ha-1 (I1200), and 1800 m3 ha-1 (I1800)) as the main plot and three nitrogen (N) application rates (0 (N0), 60 (N60) and 120 (N120) kg N ha-1) as the subplot in Northwest China to determine the effects of irrigation and N rates on oilseed flax grain yield, yield components, water-use efficiency (WUE), and N partial factor productivity (NPFP). The results show that I1800 optimized the farmland water storage and water storage efficiency (WSE), which gave rise to greater above-ground biomass. Under I1800, the effective capsule (EC) number increased significantly with increasing irrigation amounts, which increased significantly with increasing nitrogen application rate (0-120 kg ha-1). Both irrigation and nitrogen indirectly affect GY by affecting EC; the highest grain yield was observed at the I1800N60 treatment, which increased by 69.04% and 22.80% in 2017 and 2018 compared with the I0N0 treatment, respectively. As a result, both irrigation and N affect grain yield by affecting soil water status, improving above-ground biomass, and finally affecting yield components. In addition, I1800N60 also obtained a higher WUE and the highest NPFP due to a higher grain yield and a lower N application rate. Hence, our study recommends that irrigation with 1800 m3 ha-1 coupled with 60 kg N ha-1 could be a promising strategy for synergistically improving oilseed flax WUE, grain yield and yield components within this semi-arid region.

Substantial and stable magnetoresistance and spin conductance in phosphorene-based spintronic devices with Co electrodes.

Designing devices with excellent spin-polarized properties has been a challenge in physics and materials science. In this work, we report a theoretical investigation of the spin injection and spin-polarized transport properties of monolayer and bilayer phosphorene devices with Co electrodes. Based on the analysis of transmission coefficients, spin-polarized current, magnetoresistance (MR) (or tunnel MR) ratio and spin injection efficiency (SIE), both devices show superior spin-polarized transport properties. As phosphorene in the device is changed from monolayer to bilayer, the charge carrier type can be tuned from n-type to p-type. For the monolayer phosphorene device, the tunnel MR ratio reaches about 210% and the SIE is about 80.7% at zero bias. Notably, the SIE and tunnel MR ratio maintain almost constant values against bias voltage and gate voltage, which makes it suitable for magnetic sensors. As for the bilayer phosphorene device, it not only exhibits a considerable tunnel MR ratio, but also shows significantly enhanced conductance, beneficial to the sensitivity of spintronic devices. Further analysis shows that the improvement of conductance is attributed to the low barrier height between the bilayer phosphorene channel and Co electrodes. According to our results, the studied phosphorene devices with Co electrodes demonstrate superior spin injection and transport properties. We believe that these theoretical findings will be a strong asset for future experimental works in spintronics.

Crystal Structure Prediction of Binary Alloys via Deep Potential.

Predicting crystal structure has been a challenging problem in physics and materials science for a long time. A reliable energy calculation engine combined with an efficient global search algorithm, such as particle swarm optimization algorithm or genetic algorithm, is needed to conduct crystal structure prediction. In recent years, machine learning-based interatomic potential energy surface models have been proposed, potentially allowing us to perform crystal structure prediction for systems with the accuracy of density functional theory (DFT) and the speed of empirical force fields. In this paper, we employ a previously developed Deep Potential model to predict the intermetallic compound of the aluminum-magnesium system, and find six meta-stable phases with negative or nearly zero formation energy. In particular, Mg12Al8 shows excellent ductility and Mg5Al27 has a high Young's modulus. Based on our benchmark results, we propose a relatively robust structure screening criterion that selects potentially stable structures from the Deep Potential-based convex hull and performs DFT refinement. By using this criterion, the computational cost needed to construct the convex hull with ab initio accuracy can be dramatically reduced.

First-principles study of two dimensional C3N and its derivatives.

Here we have performed a comprehensive first-principles study for electronic and mechanical properties of newly synthesized C3N and its derivatives. The C3N monolayer is evaluated to be an indirect semiconductor with a HSE06 level bandgap of 1.09 eV, which can be effectively tuned by the number of layers, stacking order and B-doping concentration. With strong polar covalent bonds, C3N is predicted to be a superior stiff material with high in-plane Young's modulus (1090.0 GPa) and thermal dynamic stability (up to 2000 K). Remarkably, the C3N monolayer possesses a fascinating bending Poisson's effect, namely, bending induced lateral contraction, which is rare in other 2D materials. What's more, C3N nanosheets can be rolled into nanotubes with a tunable bandgap corresponding to the radius of curvature. Due to high stability, suitable band gap and superior mechanical strength, two dimensional C3N will be an ideal candidate in high-strength nano-electronic device applications.

Penta-Pt2N4: an ideal two-dimensional material for nanoelectronics.

Since the discovery of graphene, two-dimensional (2D) materials have paved new ways to design high-performance nanoelectronic devices. To facilitate applications of such devices, there are three key requirements that a material needs to fulfill: sizeable band gap, high carrier mobility, and robust environmental stability. However, among the most popular 2D materials studied in recent years, graphene is gapless, hexagonal boron nitride has a very large band gap, transition metal dichalcogenides have low carrier mobility, and black phosphorene is ambience-sensitive. Thus far, these three characteristics could seldom be satisfied by only a single material. Therefore, it is a great challenge to find an ideal 2D material that can overcome these limitations. In this study, we theoretically predicted a novel planar 2D material penta-Pt2N4, which was designed using the Cairo pentagonal tiling as well as the rare nitrogen double bonds. Most significantly, 2D penta-Pt2N4 exhibits excellent intrinsic properties, including large direct band gap (up to 1.51 eV), high carrier mobility (up to 105 cm2·V-1·s-1), very high Young's modulus (up to 0.70 TPa), and robust dynamic, thermal, and ambient stabilities. Moreover, penta-Pt2N4 is the global minimum structure among 2D materials with PtN2 stoichiometry. We also propose a CVD/MBE scheme to enable its experimental synthesis. We envision that 2D penta-Pt2N4 may find wide applications in the field of nanoelectronics.

ψ-Phosphorene: a new allotrope of phosphorene.

Based on the crystal structure prediction, we propose a new allotrope of phosphorene, ψ-phosphorene (ψ-P), with a porous structure, which is both thermally and dynamically stable in comparison with the previously reported allotropes. Due to its unique atom configuration, ψ-P has highly orientation-dependent mechanical properties and excellent flexibility. Calculations using the HSE functional predict that ψ-P is semiconducting with an indirect band gap of 1.57 eV and possesses anisotropic transport properties. Particularly, the electron mobility along the x-direction is up to 1.3 × 104 cm2 V-1 s-1, which is comparable with that of black phosphorene. Considering its intrinsic porous structure, the performance of monolayer ψ-P as a gas purification membrane was investigated. The calculation demonstrates that ψ-P could be used for hydrogen purification from the mixture of CH4, CO2, N2, CO, and H2 with high selectivity. Furthermore, combining a suitable band gap with high carrier mobility, a MoSe2/ψ-P van der Waals heterojunction is predicted to be a good solar cell material, whose power conversion efficiency is estimated up to 20.26%. Finally, we demonstrated that the Au(110) surface could be a suitable substrate for the synthesis of ψ-P.