摘要：Diamond, as the hardest known material, has been widely used in industrial applications as abrasives, coatings, and cutting and polishing tools, but it is restricted by several shortcomings, e.g., its low thermal and chemical stability. Considerable efforts have been devoted to designing or synthesizing the diamond-like B-C-N-O compounds, which exhibit excellent mechanical property. In this paper, we review the recent theoretical design of diamond-like superhard structures at high pressure. In particular, the recently designed high symmetric phase of low-energy cubic BC3 meets the experimental observation, and clarifies the actual existence of cubic symmetric phase for the compounds formed by B-C-N-O system,besides the classical example of cubic boron nitride.

摘要：Tin monosulfide(Sn S), which is composed of earth-abundant elements, holds promise as useful high-performance solar absorber and thermoelectric material. In addition to the ground-state Pnma phase, a series of metastable phases in different crystalline structures have been reported experimentally or theoretically, yet the phase stability diagrams remain elusive. In this article, we provide a comprehensive materials design study of new phases of Sn S using first-principles global optimization structure search calculations. We find that the two-dimensional layered phases are generally more energetically favored than the three-dimensional connected phases. In addition, we discover several new phases with comparable energetics. Four lower-energy phases show clear phonon stabilities evidenced by an absence of imaginary modes. The electronic band structures, carrier transport properties, and absorption spectra of the newly discovered phases are investigated and discussed toward potential applications for solar cells and thermoelectric devices.

摘要：Ge2 Sb2 Te5 is the most widely utilized chalcogenide phase-change material for non-volatile photonic applications,which undergoes amorphous-cubic and cubic-hexagonal phase transition under external ***,the cubic-hexagonal optical contrast is negligible,only the amorphous-cubic phase transition of Ge_(2)Sb_(2)Te_(5) is *** limits the optical switching states of traditional active displays and absorbers to *** find that increasing structural disorder difference of cubic-hexagonal can increase optical contrast close to the level of ***,an amorphous-cubichexagonal phase transition with high optical contrast is *** this phase transition,we have developed display and absorber with three distinct switching states,improving the switching performance by 50%.Through the combination of first-principle calculations and experiments,we reveal that the key to increasing structural disorder difference of amorphous,cubic and hexagonal phases is to introduce small interstitial impurities(like N)in Ge2 Sb2 Te5,rather than large substitutional impurities(like Ag)previously *** is explained by the formation energy and lattice *** on the impurity atomic radius,interstitial site radius and formation energy,C and B are also potential suitable *** addition,introducing interstitial impurities into phase-change materials with van der Waals gaps in stable phase such as GeSb_(4) Te_(7),GeSb_(2) Te_(4),Ge_(3)Sb_(2) Te_(6),Sb_(2)Te_(3) will produce high optical contrast amorphous-metastable-stable phase *** research not only reveals the important role of interstitial impurities in increasing the optical contrast between metastable-stable phases,but also proposes varieties of candidate matrices and *** provides new phase-change materials and design methods for non-volatile optical devices with multi-switching states.

摘要：高通量计算与材料数据库推动了数据驱动的机器学习方法的发展.机器学习已经成为材料计算研究的重要方法,在分析材料数据、加速材料计算、预测材料性质、推进新材料发现、筛选和设计等方面展现出极大的潜力.众多与材料计算相交叉的机器学习方法、模型以及框架不断涌现.本文综述了近年来光电半导体材料计算设计领域内机器学习方法的最新进展与应用.介绍了机器学习的流程与类型,基于不同材料表示方法的浅层模型、集成模型和深度神经网络,以及相关材料数据库和相关工具.我们还讨论了这些模型在预测材料稳定性与光电性质、材料逆向设计、构建材料构效关系等方面的应用.最后,本文对目前机器学习方法存在的机遇与挑战,即数据数量与质量、材料的表示、材料逆向设计做了进一步总结与讨论.

摘要：Scientific research is currently more *** have parsed the surface structure of virus,constructed the interaction model of virus-receptors,offering the clues for studying efficient targeted ***,catalysis is also highly relevant to modern human *** the surface structure and physicochemical properties of catalysts is of great significance for the design of efficient *** progresses have been made for endowing specific physicochemical properties of catalysts through controlling the size of materials and coordination chemistry of active sites,particularly at nanometer scale since Sir John Meurig Thomas and Tao Zhang’s early ground-breaking contribution,with casting on a very surface ***,functional regulation renders the emerging MXene quantum dots(MQDs)excel in contrast to the typical carbon-based quantum *** fact,similar to the interaction of virus-receptors model,the surface functional groups decorated MQDs provide a mini-lab to afford a variety of adjustments,involved with the type modification and electronic structure tuning of groups as well as their arrangement,together with the interaction between the groups and active materials/support,ultimately for packaging or designing high-activity catalysts.

摘要：作为能源密集型Haber-Bosch工艺合成氨的一种新兴替代品,电化学硝酸盐还原反应(NO_(3)RR)在可持续合成氨和废水处理方面受到了关注.然而,由于缺乏有效的电催化剂,NO_(3)RR目前仍然面临氨产率低和选择性差的问题.本文报道了通过脱合金法制备的纳米双模式孔Ru掺杂Cu催化剂作为NO_(3)RR的电催化剂,在-0.2 V versus RHE的电位下表现出29.63±0.74 mg h^(-1)mg_(cat.)^(-1)的超高氨产率与97.3%±2.5%的法拉第效率,优于大多数报道的催化剂.密度泛函理论计算表明,在Cu中掺杂Ru可以优化中间体的吸附能,降低NO_(3)RR速控步骤的能垒.此外,Ru原子可以促进H2O的吸附/解离,为含N中间体氢化为NH_(3)提供活性氢.这项工作为NO_(3)RR等过程进行高性能催化剂的合理设计提供了新的途径.

摘要：Nanoporous metals show promising performances in electrochemical *** this paper,we report a self-supporting bimetallic porous heterogeneous indium/copper structure synthesized with a eutectic gallium-indium(EGaIn)material on a copper *** nanoporous copper-indium heterostructure catalyst exhibits excellent performance in the reduction of carbon dioxide to *** ratio of H_(2)/CO is tunable from 0.47 to 2.0 by changing working *** catalyst is highly stable,showing 96%maintenance of the current density after a 70-h continuous *** functional theory calculations reveal that the indium/copper interface induces charge redistribution within the copper surface,leading to the formation of two distinct active sites,namely,Cu^(δ)and Cu0,and enabling a high-performance generation of CO and H_(2).This work provides a new strategy for obtaining self-supporting nanoporous metal electrode catalysts.