DFT Investigations on the CVD Growth of Graphene

The chemical vapor deposition technique is the most popular for preparing high-quality graphene. Surface energy will dominate the nucleation process of graphene; thus, the surface energy problems involved in thin film growth are introduced first. The experimental tools to describe the growth process in detail are insufficient. So, a mass of simulation investigations, which can give out a very fine description of the surface atomic process, have been carried out on this topic. We mainly summarized the density functional theory works in unearthing the graphene nuclei process and mechanisms. In addition, some studies using molecular dynamics methods are also listed. Such a summary will be helpful to stimulate future experimental efforts on graphene synthesis

The Detailed Evolution of Carbon Spheres by Hydrothermal Method

Carbon spheres (CSs) can be synthesized easily by hydrothermal method using various solutions and a lot of mechanisms have been employed to explain their formation. In our work, some special phenomena such as the uniform size and surface corruption have been found as the reaction time increased. However, less attention has been focused on the detailed evolution phenomena of CSs. In order to understand these special phenomena well, classical nucleation theory was employed to study the reaction dynamics of CSs during the evolution processes. This work not only deeply reveals the evolution mechanism of CSs, but also opens a possible way for the control of size and morphologies of CSs through hydrothermal methods

Decoupling the impact of bulk and surface point defects on the photoelectrochemical properties of LaFeO3 thin films

Point defects (PDs) play a key role in the properties of semiconductor photoelectrodes, from doping density to carrier mobility and lifetime. Although this issue has been extensively investigated in the context of photovoltaic absorbers, the role of PDs in photoelectrodes for solar fuels remains poorly understood. In perovskite oxides such as LaFeO3 (LFO), PDs can be tuned by changing the cation ratio, cation substitution and oxygen content. In this paper, we report the first study on the impact of bulk and surface PDs on the photoelectrochemical properties of LFO thin films. We independently varied the La : Fe ratio, within 10% of the stoichiometric value, in the bulk and at the surface by tuning the precursor composition as well as selective acid etching. The structure and composition of thin films deposited by sol–gel methods were investigated by SEM-EDX, ICP-OES, XPS and XRD. Our analysis shows a correlation between the binding energies of Fe 2p3/2 and O 1s, establishing a link between the oxidation state of Fe and the covalency of the Fe–O bond. Electrochemical studies reveal the emergence of electronic states close to the valence band edge with decreasing bulk Fe content. DFT calculations confirm that Fe vacancies generate states located near the valence band, which act as hole-traps and recombination sites under illumination. Dynamic photocurrent responses associated with oxygen reduction and hydrogen evolution show that the stoichiometric La : Fe ratio provides the most photoactive oxide; however, this can only be achieved by independently tuning the bulk and surface compositions of the oxide

Enhancing Differential-Neural Cryptanalysis

In CRYPTO 2019, Gohr shows that well-trained neural networks can perform cryptanalytic distinguishing tasks superior to traditional differential distinguishers. Moreover, applying an unorthodox key guessing strategy, an 11-round key-recovery attack on a modern block cipher Speck32/64 improves upon the published state-of-the-art result. This calls into the next questions. To what extent is the advantage of machine learning (ML) over traditional methods, and whether the advantage generally exists in the cryptanalysis of modern ciphers? To answer the first question, we devised ML-based key-recovery attacks on more extended round-reduced Speck32/64. We achieved an improved 12-round and the first practical 13-round attacks. The essential for the new results is enhancing a classical component in the ML-based attacks, that is, the neutral bits. To answer the second question, we produced various neural distinguishers on round-reduced Simon32/64 and provided comparisons with their pure differential-based counterparts

Multishelled NiO Hollow Spheres Decorated by Graphene Nanosheets as Anodes for Lithium-Ion Batteries with Improved Reversible Capacity and Cycling Stability

Graphene-based nanocomposites attract many attentions because of holding promise for many applications. In this work, multishelled NiO hollow spheres decorated by graphene nanosheets nanocomposite are successfully fabricated. The multishelled NiO microspheres are uniformly distributed on the surface of graphene, which is helpful for preventing aggregation of as-reduced graphene sheets. Furthermore, the NiO/graphene nanocomposite shows much higher electrochemical performance with a reversible capacity of 261.5 mAh g−1 at a current density of 200 mA g−1 after 100 cycles tripled compared with that of pristine multishelled NiO hollow spheres, implying the potential application in modern science and technology

Quest for Lead-Free Perovskite-Based Solar Cells

Today, the perovskite solar cells (PSCs) are showing excellent potentials in terms of simple processing, abundance of materials, and architectural integration, as well as very promising device’s power conversion efficiencies (PCEs), rocketed from 3.8% in 2009 to 23.3% in 2018. However, the toxic lead (Pb) element containing the chemical composition of typically used organic-inorganic halide perovskites hinders the practical applications of PSCs. This chapter starts with a general discussion on the perovskite crystal structure along with the serious efforts focused on Pb replacement in these devices. Section 2 will elaborate the fundamental features of tin (Sn)-based perovskites together with their performance in the PSCs. Other alternative elements, such as copper (Cu), germanium (Ge), bismuth (Bi), and antimony (Sb), will be discussed in Section 3. The end will summarize the challenges and opportunities based on the chapter contents

The application of localized surface plasmons resonance in Ag nanoparticles assisted Si chemical etching

This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. The following article appeared in Ding, R., Dai, H., Li, M., Huang, J., Li, Y., Trevor, M., & Musselman, K. P. (2014). The application of localized surface plasmons resonance in Ag nanoparticles assisted Si chemical etching. Applied Physics Letters, 104(1), 011602 and may be found at https://doi.org/10.1063/1.4855615Localized surface plasmons excited by Ag nanoparticles are introduced in the chemical etching process of silicon. A special crateriform structure with gradually varying radius is achieved by the surface electromagnetic field enhancement effect of localized surface plasmons resonance (LSPR). Theoretical analysis demonstrates that the formation kinetics of the crateriform structures conforms to the local electromagnetic field enhancement and forward scattering induced by LSPR. The LSPR assisted photocatalytic etching offers a potential approach for the preparation of the surface microstructures used in optoelectronic devices.National Natural Science Foundation of China [91333122, 51372082, 51172069, 50972032, 61204064, 51202067]Ph.D. Programs Foundation of Ministry of Education of China [20130036110012, 20110036110006]Fundamental Research Funds for the Central Universities [11ZG02

Pathways Towards High-Stable, Low-Cost and Efficient Perovskite Solar Cells

The power conversion efficiencies (PCEs) of perovskite solar cells (PSCs) have been reached the initial value when they emerged as dye sensitized solar cell (DSSC) in 2012. Immediately, the interests were drawn in this field worldwide. The researchers have improved the efficiency of PSCs up-to 22%, which was originally started from its initial value of 3.8%, just in 7 years. The rendering of long‐term stabilization and effective cost have special importance for PSCs since the instability issue remained idle in spite of those recently increased efficiency values attained by various research groups. In this way, the better improvements of PSC may increase extraordinary exhibitions as compared to alternate solar cells like organic solar cell (OSC) or DSSC devices. This chapter begins with a general discussion on the requirement for an economical clean energy conversion device. In section 2, fundamental properties of PSC are fit together with their device architecture and working mechanism. In section 3 proceeds with a review on fundamental photovoltaic parameters joined by current-voltage hysteresis. Furthermore, the stability and cost issues will be discussed in Sections 4 and 5. In the end of this chapter, we are discussing the challenges and opportunities based on the chapter content

Novel genomes and genome constitutions identified by GISH and 5S rDNA and knotted1 genomic sequences in the genus Setaria

Background: The Setaria genus is increasingly of interest to researchers, as its two species, S. viridis and S. italica, are being developed as models for understanding C4 photosynthesis and plant functional genomics. The genome constitution of Setaria species has been studied in the diploid species S. viridis, S. adhaerans and S. grisebachii, where three genomes A, B and C were identified respectively. Two allotetraploid species, S. verticillata and S. faberi, were found to have AABB genomes, and one autotetraploid species, S. queenslandica, with an AAAA genome, has also been identified. The genomes and genome constitutions of most other species remain unknown, even though it was thought there are approximately 125 species in the genus distributed world-wide.Results: GISH was performed to detect the genome constitutions of Eurasia species of S. glauca, S. plicata, and S. arenaria, with the known A, B and C genomes as probes. No or very poor hybridization signal was detected indicating that their genomes are different from those already described. GISH was also performed reciprocally between S. glauca, S. plicata, and S. arenaria genomes, but no hybridization signals between each other were found. The two sets of chromosomes of S. lachnea both hybridized strong signals with only the known C genome of S. grisebachii. Chromosomes of Qing 9, an accession formerly considered as S. viridis, hybridized strong signal only to B genome of S. adherans. Phylogenetic trees constructed with 5S rDNA and knotted1 markers, clearly classify the samples in this study into six clusters, matching the GISH results, and suggesting that the F genome of S. arenaria is basal in the genus.Conclusions: Three novel genomes in the Setaria genus were identified and designated as genome D (S. glauca), E (S. plicata) and F (S. arenaria) respectively. The genome constitution of tetraploid S. lachnea is putatively CCC’C’. Qing 9 is a B genome species indigenous to China and is hypothesized to be a newly identified species. The difference in genome constitution and origin of S. verticillata and S. faberi is also discussed. The new genomes and the genome constitutions of Setaria species identified in this report provide useful information for Setaria germplasm management, foxtail millet breeding, grass evolution and the development of S. viridis and S. italica as a new model for functional genomics.Peer reviewedBotan