Lamellar water induced quantized interlayer spacing of nanochannels walls

The nanoscale confinement is of great important for the industrial applications of molecular sieve,desalination,and also essential in bio-logical transport systems.Massive efforts have been devoted to the influence of restricted spaces on the properties of confined fluids.However,the situation of channel-wall is crucial but attracts less attention and remains unknown.To fundamentally understand the mechanism of channel-walls in nanoconfinement,we investigated the interaction between the counter-force of the liquid and interlamellar spacing of nanochannel walls by considering the effect of both spatial confinement and surface wettability.The results reveal that the nanochannel stables at only a few discrete spacing states when its confinement is within 1.4 nm.The quantized interlayer spacing is attributed to water molecules becoming laminated structures,and the stable states are corresponding to the monolayer,bilayer and trilayer water configurations,respectively.The results can potentially help to understand the characterized interlayers spacing of graphene oxide membrane in water.Our findings are hold great promise in design of ion filtration membrane and artificial water/ion channels.

Anomalous Second Magnetization Peak in 12442-Type RbCa_(2)Fe_(4)As_(4)F_(2)Superconductors

The second magnetization peak(SMP)appears in most superconductors and is crucial for the understanding of vortex physics as well as the application.Although it is well known that the SMP is related to the type and quantity of disorder/defects,the mechanism has not been universally understood.We selected three stoichiometric superconducting RbCa_(2)Fe_(4)As_(4)F_(2)single crystals with identical superconducting critical temperature T_(c)~31 K and similar self-field critical current density J_(c),but with different amounts of disorder/defects,to study the SMP effect.It is found that only the sample S2 with moderate disorder/defects shows significant SMP effect.The evolution of the normalized pinning force density f_(p)demonstrates that the dominant pinning mechanism changes from the weak pinning at low temperatures to strong pinning at high temperatures.The microstructure study for sample S2 reveals some expanded Ca_(2)F_(2)layers and dislocation defects in Rb Fe_(2)As_(2)layers.The normalized magnetic relaxation results indicate that the SMP is strongly associated with the elastic to plastic(E-P)vortex transition.As temperature increases,the SMP gradually evolves into a step-like shape and then becomes a sharp peak near the irreversibility field similar to what is usually observed in low-temperature superconductors.Our findings connect the low field SMP of high-temperature superconductors and the high field peak of lowtemperature superconductors,revealing the possible universal origin related to the E-P phase transition.

Glass-compatible and self-powered temperature alarm system by temperature-responsive organic manganese halides via backward energy transfer process

A pioneering glass-compatible transparent temperature alarm system self-powered by luminescent solar concentrators(LSCs) is reported.Single green-emitted organic manganese halides(OMHs) of PEA_(2)MnBr_(2)I_(2),which has a unique temperature-dependent backward energy transfer process from selftrapped state to^(4)T_(1)energy level of Mn,is used for triggering the temperature alarm.The LSC with redemitted CsPbI_(3)perovskite-polymer composite films on the glass substrate is used for power supply.The spectrally separated nature between the green-emitted OMHs for temperature alarm and red-emitted CsPbI3in LSC for power supply allows for probing the signal light of temperature-responsive OMHs without the interference of LSCs,making it possible to calibrate the temperature visually just by a self-powered brightness detection circuit with LED indicators.Taking advantage of LSC without hot spot effects plaguing the solar cells,as-prepared temperature alarm system can operate well on both sunny and cloudy day.

Identification and evolutionary characterization of SFBB genes in‘Yali’and its spontaneous self-compatible mutant‘Jinzhui’(Pyrus bretschneideri)

Pears carry a gametophytic self-incompatibility(SI)system.In this system,S-RNase is the SI pistil determinant,and S-locus F-box brothers(SFBBs)are candidate pollen determinants.However,compared with apple,fewer SFBB genes were identified from pear,possibly caused by the lack of economic and effective methods.Here,we used transcriptome sequencing on‘Yali’(Pyrus bretschneideri)to obtain sequence fragments of SFBB genes and then used polymerase chain reaction(PCR)to amplify the whole sequence of SFBB genes.Twenty-seven SFBB genes,including22 full-length and five nonfull-length SFBB genes,were identified in‘Yali’(P.bretschneideri).SFBBs linkage analysis by PCR-enzyme-linked immunoassay(ELISA)showed that 12 SFBB genes belong to the S21 locus,and 15 SFBB genes belong to the S34 locus.Phylogenetic analysis showed that SFBB genes from Pyrus were divided into 26 types,more than the original eight types.The intrahaplotypic divergence of SFBBs is high and comparable to the allelic diversity of S-RNase,which is consistent with a nonself-recognition SI system.In addition,the expression level of PbrSFBBs in‘Jinzhui’,the only known haploid pollen of a self-compatible mutant,was mostly approximately two times higher than in‘Yali’,which may be the reason for the self-compatible mutant.

水系锌离子电池嵌入负极材料TiX_(2)(X=S,Se)的储锌机制

水系锌离子电池(ZIBs)以其低成本、高安全性和环境友好的优点受到了研究者的广泛关注,成为大规模电化学储能系统的理想选择之一。然而锌金属负极在应用时面临着锌枝晶生长、腐蚀反应和副反应等难以克服的障碍,严重制约了水系锌离子电池的发展。探索可替代锌金属的储锌负极是应对上述问题的有效策略,因此研究者围绕过渡金属氧化物、硫化物和导电聚合物开展了深入研究。以TiX_(2)(X=S,Se)为代表的二维过渡金属硫族化合物(TMDs)具有较大的层间距和快速的离子传输通道,可作为锌离子电池的负极,但其储锌反应机制尚未得到完整的揭示。在本文中,我们使用密度泛函理论(DFT)计算方法系统地研究锌离子在TiX_(2)中的嵌入反应。首先我们采用群论去描述嵌锌TiX_(2)的稳定层间构型的特点,定义了一个依赖于超胞并且只涉及平移旋转两种对称操作的群,其子群可以用来描述层间构型的对称性,而且用来描述最稳定构型的子群总是倾向于有最大的阶数。基于该计算得到的一系列对应于不同放电深度的TiX_(2)的稳定结构,我们发现TiS_(2)和TiSe_(2)两种材料在锌嵌入/脱出过程中的开路电压(OCV)均低于0.5V。态密度(DOS)的计算结果表明TiX_(2)具有很好的电子导电性,而分波态密度(PDOS)的结果显示随着锌的嵌入闭壳层的Ti^(4+)还原成开壳层的Ti^(3+),并且伴随着Zn―X键的生成。Bader电荷分析的结果表明随着X的嵌入,X相比Ti得到了更多的负电荷,意味着X也参与了TiX_(2)的氧化还原过程。爬坡弹性带方法(CINEB)计算的结果证实了Zn^(2+)在TiX_(2)中具有较低的扩散能垒(对于TiS_(2)是0.333 e V,对于TiSe_(2)是0.338e V)。本文的研究结果不仅从本质上证明了TiX_(2)适合作为锌离子电池的嵌锌负极材料,而且为其他高性能TMDs电池材料的DFT研究提供了新的见解。

Corrigendum to “Peptide backbone-copper ring structure: A molecular insight into copper-induced amyloid toxicity”

The author list originally given in Wang et al. Chin. Phys. B 31 108702 (2022) has been amended to remove four authors, Hua Li, Bin Wu, Jun Guo and Chenqi Xu, who believe their contributions are more suitable to be credited in the acknowledgments.

Role of methylation in vernalization and photoperiod pathway:a potential flowering regulator?

Recognized as a pivotal developmental transition,flowering marks the continuation of a plant’s life cycle.Vernalization and pho-toperiod are two major flowering pathways orchestrating numerous florigenic signals.Methylation,including histone,DNA and RNA methylation,is one of the recent foci in plant development.Considerable studies reveal that methylation seems to show an increasing potential regulatory role in plant flowering via altering relevant gene expression without altering the genetic basis.However,little has been reviewed about whether and how methylation acts on vernalization-and photoperiod-induced flowering before and after FLOWERING LOCUS C(FLC)reactivation,what role RNA methylation plays in vernalization-and photoperiod-induced flowering,how methylation participates simultaneously in both vernalization-and photoperiod-induced flowering,the heritability of methylation memory under the vernalization/photoperiod pathway,and whether and how methylation replaces vernalization/photoinduction to regulate flowering.Our review provides insight about the crosstalk among the genetic control of the flowering gene network,methylation(methyltransferases/demethylases)and external signals(cold,light,sRNA and phytohormones)in vernalization and photoperiod pathways.The existing evidence that RNA methylation may play a potential regulatory role in vernalization-and photoperiod-induced flowering has been gathered and represented for the first time.This review speculates about and discusses the possibility of substituting methylation for vernalization and photoinduction to promote flowering.Current evidence is utilized to discuss the possibility of future methylation reagents becoming flowering regulators at the molecular level.

Rapid Separation of Five Cyclosporin Analogs by Supercritical Fluid Chromatography

Recently there has been a resurgence of interest in cyclic peptides due to their therapeutic advantages in terms of potency, permeability, proteolytic stability, and unique selectivity relative to traditional smaller drug molecules. Cyclosporin is a family of cyclic peptides widely used as autoimmune suppression agents. Cyclosporin analogs consist of eleven amino acids with the main difference lying at the side chain of its amino acid residues. In this study, a single step separation method was developed utilizing Supercritical Fluid Chromatography (SFC) to resolve five naturally occurring cyclosporin analogs (Cyclosporin A, B, C, D, and H) on a bare silica-packed column. The optimized method involved use of ethanol-modified carbon dioxide as mobile phase on a bare silica column at 80 °C and UV detection at 220 nm. Although column temperature and back pressure generally had insignificant effect on SFC separation, it was found in our study that increasing temperature and pressure greatly improved peak shape and resolution.

电纺法构筑高光催化活性的Z型TiO_2/g-C_3N_4/RGO三元异质结（英文）

太阳能光催化技术广泛应用于处理环境污水中.Z型光催化剂体系具有较强的氧化还原能力,降低半导体的带隙,且使导带更负,价带更正,有效拓宽光生电子-空穴空间距离,抑制其复合,大大提高了光催化剂的催化性能,因此,构筑直接的Z型光催化体系已成为光催化领域的研究热点之一.TiO_2具有较好的光催化性能和良好的化学稳定性,但其禁带较宽,只能被太阳光中约占4%的紫外光激发,对太阳光中约占50%的可见光不响应,且光生电子-空穴易复合.g-C_3N_4是非金属光催化剂,具有较好的光催化活性,可见光吸收非常强,但比表面积较小,光生电子-空穴易复合.还原氧化石墨烯(RGO)具有大的比表面积和优异的传输载流子能力,可显著提高光催化剂的比表面积,同时降低电子空穴复合效率,从而在一定程度上改善光催化剂性能.大量研究证实, TiO_2/g-C_3N_4/RGO三元异质结的光催化性能明显优于单组份TiO_2, g-C_3N_4和二元TiO_2/g-C_3N_4光催化剂,但现有制备工艺复杂且耗时,因此,简易地构筑具有高光催化性能的Z型TiO_2/g-C_3N_4/RGO三元异质结仍具有挑战性.本文采用简易的直接电纺法构筑了高光催化活性的Z型TiO_2/g-C_3N_4/RGO三元异质结光催化剂,通过调节尿素的用量成功制备了一系列不同形貌的TiO_2/g-C_3N_4/RGO三元异质结.并采用X-射线衍射、红外光谱、拉曼光谱、X射线光电子能谱、扫描电子显微镜、透射电子显微镜、紫外-可见漫反射吸收光谱、氮气吸附-脱附测试、光电化学测试和荧光光谱等技术对所制备样品的晶型、组成、形貌、光捕获能力、载流子分离能力、比表面积、光电流、阻抗、光降解性能以及羟基自由基的生成进行系统性测试.以罗丹明B为目标探针分子,考察了模拟太阳光下所制备的光催化剂的光催化活性,结果表明,尿素添加量为0.6g时,电纺构筑的TiO_2/g-C_3N_4/RGO三元异质结在60min具有99.1%的光催化降解效率,显著优于纯TiO_2, g-C_3N_4,二元TiO_2/g-C_3N_4以及制备的其它TiO_2/g-C_3N_4/RGO三元异质结光催化剂.基于光电化学测试、活性物种淬灭实验和荧光光谱分析测试羟基自由基等分析结果,提出了一个合理的Z型增强光催化活性机理.

MoS_2修饰ZnIn_2S_4微米球复合光催化剂的制备及光催化制氢活性增强研究(英文)

开发高效、稳定的半导体光催化材料是太阳能光催化制氢领域的研究热点,ZnIn_2S_4因其合适的能隙、带边电势位置以及稳定、低毒等优点而受到广泛关注.但在实际应用中,单纯的ZnIn_2S_4光催化制氢活性仍较低,主要原因是ZnIn_2S_4受激产生光生电子-空穴对后,载流子的传输、分离效果不理想,易在体相或表面复合;再者是单一的ZnIn_2S_4表面缺少催化反应产氢的活性位点.为提高催化活性,通常在催化剂的表面负载一定量的贵金属作为助催化剂,但由于贵金属成本高和稀缺性,限制了其实际的应用.因此,开发低成本、储量丰富、高效的非贵金属助催化剂来增强ZnIn_2S_4的光催化制氢活性具有显著意义.最近研究表明,具有层状结构的MoS_2可被作为一种非贵金属助催化剂应用于光催化制氢,且已取得了优异的光催化制氢效果.理论计算得出,暴露在MoS_2边缘的不饱和S原子具有与质子H+很强的键合作用,从而使其能够作为活性位点便利地产生氢气.因而将MoS_2负载于ZnIn_2S_4的表面,可进一步提高ZnIn_2S_4的光催化制氢活性.本文采用二步水热法制备了MoS_2负载于ZnIn_2S_4微球表面的MoS_2/ZnIn_2S_4复合光催化剂.采用X-射线衍射、场发射扫描电子显微镜、透射电子显微镜、X射线光电子能谱、Raman光谱、紫外-可见漫反射吸收光谱、氮气吸附-脱附测试和荧光光谱等技术对所得样品进行了表征.以乳酸作为牺牲试剂考察了MoS_2负载量对光催化制氢活性的影响.结果显示,当MoS_2含量为1 wt%时,MoS_2/ZnIn_2S_4复合光催化剂的光催化产氢活性最高,达343μmol/h,是单纯ZnIn_2S_4的14.9倍.此外,对1 wt%MoS_2/ZnIn_2S_4样品进行光催化制氢的长效循环测试表明,该样品在可见光下能够保持稳定、有效的光催化制氢性能.据此提出一个可能的增强光催化制氢活性机理:适量的MoS_2可以促进ZnIn_2S_4表面光生载流子的有效传输和分离,从而延长载流子的寿命.

Theoretical study of the elastic properties of titanium nitride

The equilibrium lattice parameter, relative volume V/V0, elastic constants Cij, and bulk modulus of titanium nitride are successfully obtained using the ab initio planewave pseudopotential （PW-PP） method within the framework of density functional theory. The quasi-harmonic Debye model, using a set of total energy vs molar volume obtained with the PW-PP method, is applied to the study of the elastic properties and vibrational effects. We analyze the relationship between the bulk modulus and temperature up to 2000 K and obtain the relationship between bulk modulus B and pressure at different temperatures. It is found that the bulk modulus B increases monotonously with increasing pressure and decreases with increasing temperature. Moreover, the Debye temperature is determined from the non-equilibrium Gibbs functions.

Peptide backbone-copper ring structure:A molecular insight into copper-induced amyloid toxicity

Copper ions can promote amyloid diseases that are associated with amyloid peptides, such as type 2 diabetes(T2D),Alzheimer's disease(AD), Parkinson's disease(PD), and amyotrophic lateral sclerosis(ALS). However, the underlying molecular mechanism remains obscure. Here we present that Cu^(2+)is able to specifically bind to the backbone of T2D related human islet amyloid polypeptide(hIAPP) by forming a ring structure, which causes the reduction of Cu^(2+)to Cu^(+) to produce reactive oxygen species(ROS) and the modulation of hIAPP aggregation. Nuclear magnetic resonance spectroscopy showed that Cu^(2+)bound to the backbone of a turn region, His18-Ser21, which is critical for hIAPP aggregation.Ab initio calculations and x-ray absorption fine structure analyses revealed that Cu^(2+)simultaneously bound with both the amide nitrogen and carbonyl oxygen on the peptide backbone, resulting in a ring structure, and causing the reduction of Cu^(2+)to Cu^(+) to form a hIAPP-Cu^(+) complex. 2′,7′-dichlorodihydrofluorescin diacetate fluorescence measurements further indicated that this complex led to enhanced ROS levels in rat insulinoma cells. Additionally, thioflavin T fluorescence and atomic force microscopy measurements denoted that the backbone-Cu ring structure largely modulated hIAPP aggregation,including the inhibition of hIAPP fibrillation and the promotion of peptide oligomerization. These findings shed new light on the molecular mechanism of Cu^(2+)-induced amyloid toxicity involving both the enhancement of ROS and the modulation of hIAPP aggregation.

System-size effect on the friction at liquid-solid interfaces

The friction at the liquid-solid interfaces is widely involved in various phenomena ranging from nanometer to micrometer scales. By the molecular dynamic(MD)simulation, the friction properties of liquid-solid interfaces at the molecular level are calculated via the Green-Kubo relation. It is found that the system size will influence the value of the friction coefficient, especially for the solid surfaces with the larger polar charge. The value of the friction coefficient decreases with the increase in the system size and converges at large system sizes. The large polar charge will lead to a significant friction coefficient. However, the diffusion of water molecules on this surface is almost a constant, indicating that the diffusion coefficient seems to be independent of the system size and polar charge. This work provides insights for the selection of the system size in modeling the frictional properties of hydrophobic/hydrophilic surfaces.

Understanding the role of miRNAs in the pathogenesis of brain arteriovenous malformations

Brain arteriovenous malformations(AVMs)are abnormal vessels that are prone to rupture,ausing life threatening intracerebral hemorrhage(ICH).Understanding the moleaular basis of pathogenesis,timely diagnosis,and treatment of brain AVMs are some of the urgent problems in neur osur gery.MiaoRNAs(miRNAs)are small endogenous RNAs that regulate gene-epression psttranscriptionally.MiRNAs are involved in almost all biological procsss,induding cell proliferation,apoptosis,and cell differentiation.Recent studies have shown that miRNAs an be involved in brain AVMs formation and rupture.There are also extracellular forms of miRNAs.Circulating miRNAs have been detected in the blood circulation and other body fluids.Owing to their stability and resistance to endogenous RNase activity,circulating miRNAs have been proposed as diagnostic and prognostic biomarkers for various diseases,such as tumors,cardiovascular and autoimmune diseases.In this review,we summarized the role of some miRNAs in brain AVMs pathogenesis and discussed their potential cdinical appliation as non-invasive biomarkers.

Design of artificial biomimetic channels with Na+permeation rate and selectivity potentially outperforming the natural sodium channel

Artificial ion channels that enable high-efficiency ion transport have important implications in nanofluidics and biomedical applications such as drug delivery.Herein,we show a simulation-based chemical design of a biomimetic sodium channel that possesses permeation rate and selectivity potentially higher than those of the state-of-the-art natural vertebrate voltage-gated sodium channels.Importantly,our theoretical findings have undergone empirical testing,aligning well with the Arrhenius law as derived from a diverse range of experimental results.The high-efficiency ion transport is achieved by anchoring the carboxylate functional groups within the channel filter.A key chemical guiding principle underlying the ion channel design is that the free-energy barrier for the Na+passage across the channel should be comparable to typical thermal energy at room temperature.With the implementation of the chemical design,we found that the relatively low free-energy barrier can be attributed to the compensation effect of the carboxylate groups to the partially lost oxygen shell of the ion within the ion channel,as well as to the consonant vibration of the ions inside and outside the channel.This mechanistic understanding brings new insight,at the molecular level,into the high-efficiency ion transport across the designed membrane channels.The proof of principle achieved from the simulations will stimulate future experimental confirmation and potential applications of the high-performance artificial channels in nanofluidics and in bioinspired iontronics.

m^(6)A reader YTHDF1 promotes cardiac fibrosis by enhancing AXL translation

Cardiac fibrosis caused by ventricular remodeling and dysfunction such as post-myocardial infarction(MI)can lead to heart failure.RNA N6-methyladenosine(m^(6)A)methylation has been shown to play a pivotal role in the occurrence and development of many illnesses.In investigating the biological function of the m^(6)A reader YTHDF1 in cardiac fibrosis,adeno-associated virus 9 was used to knock down or overexpress the YTHDF1 gene in mouse hearts,and MI surgery in vivo and transforming growth factor-β(TGF-β)-activated cardiac fibroblasts in vitro were performed to establish fibrosis models.Our results demonstrated that silencing YTHDF1 in mouse hearts can significantly restore impaired cardiac function and attenuate myocardial fibrosis,whereas YTHDF1 overexpression could further enhance cardiac dysfunction and aggravate the occurrence of ventricular pathological remodeling and fibrotic development.Mechanistically,zinc finger BED-type containing 6 mediated the transcriptional function of the YTHDF1 gene promoter.YTHDF1 augmented AXL translation and activated the TGF-β-Smad2/3 signaling pathway,thereby aggravating the occurrence and development of cardiac dysfunction and myocardial fibrosis.Consistently,our data indicated that YTHDF1 was involved in activation,proliferation,and migration to participate in cardiac fibrosis in vitro.Our results revealed that YTHDF1 could serve as a potential therapeutic target for myocardial fibrosis.

胫骨骨膜牵张术联合富血小板血浆对治疗糖尿病足溃疡的疗效观察

目的评价胫骨骨膜牵张术联合富血小板血浆(PRP)治疗糖尿病足溃疡的临床疗效。方法选择2022年1月15日至2023年4月30日于山东中医药大学附属医院创面修复与整形外科及北大医疗鲁中医院烧伤与创面修复中心接受综合基础治疗的26例Wagner分级为2~4级的糖尿病足患者,按照是否使用富血小板血浆随机分为胫骨骨膜牵张组(对照组)和胫骨骨膜牵张术联合PRP组(观察组),每组13例。对照组单纯采用胫骨骨膜牵张术联合常规清创换药,观察组为胫骨骨膜牵张术联合常规清创换药联合PRP治疗。通过记录两组患者治疗前和治疗后1、2、4、6周的趾端血氧饱和度、足温、踝肱指数(ABI)、创面面积、疼痛数字分级评分法(NRS)评分、Bates Jensen创面评分(BWAT)、糖尿病特异性生活质量量表评分(DSQL)、治疗后6周的创面愈合率、计算机断层血管造影(CTA)评估患肢血运情况、临床疗效以及治疗期间不良反应,对两组患者的临床疗效进行评价。结果两组患者治疗后各时间点的指端氧饱和度、足温、ABI、创面面积、NRS评分、BWAT评分、DSQL评分较治疗前均改善(P<0.05)。观察组在治疗后各时间点的创面面积、NRS评分、BWAT评分、DSQL评分均明显低于对照组(P<0.05)。随访至治疗后6周,两组下肢CTA均可见下肢远端小血管和牵张区域侧支循环的形成,部分血管向远端延伸,两组间差异无统计学意义(P>0.05)。观察组在创面愈合率和临床疗效方面优于对照组(P<0.05)。两组均未出现严重的不良反应。结论胫骨骨膜牵张术联合富血小板血浆疗法能够更好地促进糖尿病足溃疡愈合,缓解疼痛,提高患者的生活质量。

The neuropeptide CGRP enters the macrophage cytosol to suppress the NLRP3 inflammasome during pulmonary infection

The NLRP3 inflammasome plays an essential role in resistance to bacterial infection. The nervous system secretes multiple neuropeptides affecting the nervous system as well as immune cells. The precise impact of the neuropeptide CGRP on NLRP3 inflammasome activation is still unclear. Here, we show that CGRP negatively regulates the antibacterial process of host cells. CGRP prevents NLRP3 inflammasome activation and reduces mature IL-1β secretion. Following NLRP3 inflammasome stimulation that triggers endosome leakage, CGRP internalized to endosomal compartments is released into the cell cytosol. Cytosolic CGRP binds directly to NLRP3 and dismantles the NLRP3-NEK7 complex, which is crucial for NLRP3 inflammasome activation. CGRP administration exacerbates bacterial infection, while the treatment with a CGRP antagonist has the opposite effect. Our study uncovers a unique role of CGRP in inhibiting inflammasome activation during infections, which might shed new light on antibacterial therapies in the future.

Microstructure and thermoelectric properties of nanoparticled copper selenide alloys synthesized using a microwave-assisted hydrothermal method

With the fabrication of high-performance thermoelectric(TE)materials,developments are being made in enhanc-ing the figure of merit,zT,of TE materials.Liquid-like binary copper selenide(Cu_(2) Se)chalcogenides recently gained significant recognition because of their anomalous but fascinating electrical and thermal transport perfor-mances.In this study,a facile synthesis technique was adopted in fabricating Cu_(2) Se nanoparticles using a rapid microwave-assisted hydrothermal route at different reaction times.The results were compared with those of the Cu_(2) Se solid-state(SS)sample synthesized using the traditional melting and annealing technique.X-ray diffrac-tion patterns revealed successful synthesis of nanoparticles and a phase transition from orthorhombic𝛼-phase and cubic𝛽-phase to a single orthorhombic structure after hot-pressing.Scanning electron microscopic images revealed that although the grain sizes of the nanoparticle(NP)bulk samples increased with the reaction time of the microwave hydrothermal process,the grain sizes were significantly smaller than that of the SS sample.Additionally,NP bulk samples exhibited plenty of nano-grains and pores that are absent in the SS sample.The size and distribution of the grains and pores were measured to study their effects on the transport of carriers and phonons.The NP30 sample exhibited the highest power factor of 983.3μW K−2 m at 673 K among the NP samples,exhibiting intermediate values of resistivity and Seebeck coefficient that are close to those of the SS sample.Moreover,the NP samples exhibited appreciably lower thermal conductivity than the SS sample that is attributed to strengthened phonon scattering.The minimum thermal conductivity of the NP05 sample,0.78 WK−1 m−1 at 348 K,is 1.7 times lower than that of the SS sample.Finally,a maximum zT of 0.56 at 673 K,being approximately 1.3 times higher than that of the SS sample owing to the optimized thermal conductivity,was achieved for the NP30 sample.This value is comparable to or higher than that reported for Cu_(2) Se synthesized using the traditional SS method.Investigations revealed that the proposed microwave hydrothermal synthesis technique is a facile,rapid,and reliable method that results in Cu_(2) Se alloys with excellent TE performance.

Multi-objective global optimization approach predicted quasi-layered ternary TiOS crystals with promising photocatalytic properties

Titanium dioxide(TiO_(2))has attracted considerable research attentions for its promising applications in solar cells and photocatalytic devices.However,the intrinsic challenge lies in the relatively low energy conversion efficiency of TiO_(2),primarily attributed to the substantial band gaps(exceeding 3.0 eV)associated with its rutile and anatase phases.Leveraging multi-objective global optimization,we have identified two quasi-layered ternary Ti-O-S crystals,composed of titanium,oxygen,and sulfur.The calculations of formation energy,phonon dispersions,and thermal stability confirm the chemical,dynamical and thermal stability of these newly discovered phases.Employing the state-of-art hybrid density functional approach and many-body perturbation theory(quasiparticle GW approach and Bethe-Salpeter equation),we calculate the optical properties of both the TiOS phases.Significantly,both phases show favorable photocatalytic characteristics,featuring band gaps suitable for visible optical absorption and appropriate band alignments with water for effective charge carrier separation.Therefore,ternary compound TiOS holds the potential for achieving high-efficiency photochemical conversion,showing our multi-objective global optimization provides a new approach for novel environmental and energy materials design with multicomponent compounds.