Tuning the electronic properties of hydrogen passivated C3N nanoribbons through van der Waals stacking

The two-dimensional (2D) C₃N has emerged as a material with promising applications in high performance device owing to its intrinsic bandgap and tunable electronic properties. Although there are several reports about the bandgap tuning of C₃N via stacking or forming nanoribbon, bandgap modulation of bilayer C₃N nanoribbons (C₃NNRs) with various edge structures is still far from well understood. Here, based on extensive first-principles calculations, we demonstrated the effective bandgap engineering of C₃N by cutting it into hydrogen passivated C₃NNRs and stacking them into bilayer heterostructures. It was found that armchair (AC) C₃NNRs with three types of edge structures are all semiconductors, while only zigzag (ZZ) C₃NNRs with edges composed of both C and N atoms (ZZCN/ CN) are semiconductors. The bandgaps of all semiconducting C₃NNRs are larger than that of C₃N nanosheet. More interestingly, AC-C₃NNRs with CN/CN edges (AC-CN/CN) possess direct bandgap while ZZ-CN/CN have indirect bandgap. Compared with the monolayer C₃NNR, the bandgaps of bilayer C₃NNRs can be greatly modulated via different stacking orders and edge structures, varying from 0.43 eV for ZZ-CN/CN with AB′-stacking to 0.04 eV for AC-CN/CN with AA-stacking. Particularly, transition from direct to indirect bandgap was observed in the bilayer AC-CN/CN heterostructure with AA′-stacking, and the indirect-to-direct transition was found in the bilayer ZZ-CN/CN with ABstacking. This work provides insights into the effective bandgap engineering of C₃N and offers a new opportunity for its applications in nano-electronics and optoelectronic devices.     

Sublimation Properties of α,ω-Diamines Revisited from First-Principles Calculations

Sublimation enthalpies of alkane-α,ω-diamines exhibit an odd-even pattern within their homologous series. First-principles calculations coupled with the quasi-harmonic approximation for crystals and with the conformation mixing model for the ideal gas are used to explain this phenomenon from the theoretical point of view. Crystals of the odd and even alkane-α,ω-diamines distinctly differ in their packing motifs. However, first-principles calculations indicate that it is a delicate interplay of the cohesive forces, phonons, molecular vibrations and conformational equilibrium which governs the odd-even pattern of the sublimation enthalpies within the homologous series. High molecular flexibility of the alkane-α,ω-diamines predetermines higher sensitivity of the computational model to the quality of the optimized geometries and relative conformational energies. Performance of high-throughput computational methods, such as the density functional tight binding (DFTB, GFN2-xTB) and the explicitly correlated dispersion-corrected Møller - Plesset perturbative method (MP2C-F12), are benchmarked against the consistent state-of-the-art calculations of conformational energies and interaction energies, respectively.     

Numerical approach for the evolution of spin-boson systems and its application to the Buck–Sukumar model

We study the evolution properties of spin-boson systems by a systematic numerical iteration approach, which performs well in the whole coupling regime. This approach evaluates a set of coefficients in the formal expression of the time-dependent Schr?dinger equation by expanding the initial state in Fock space. This set of coefficients is unique for the spin-boson Hamiltonian studied, allowing one to calculate the time evolution from different initial states. To complement our numerical calculations, we apply the method to the Buck–Sukumar model. We find that when the ground-state energy of the model is unbounded and no ground state exists in a certain parameter space, the time evolution of the physical quantities is naturally unstable.     

Single top partner production in the tZ channel at eγ collision in the littlest Higgs model with T-parity

Introducing the top partner is a common way to cancel the largest quadratically divergent contribution to the Higgs mass induced by the top quark. In this work, we study single top partner production in the tZ channel at eγ collision in the littlest Higgs model with T-parity(LHT). Since it is well known that polarized beams can enhance the cross section, we analyze the signal via polarized electron beams,and photon beams. we have selected two decay modes for comparison, based on the leptonic or the hadronic decays of the W and Z from the top partner. We then construct a detailed detector simulation, and choose a set of cuts to enhance signal significance. For mode A(B), the capacity for exclusion in this process at s~(1/2)=3TeV is comparable to the current experimental limits with L=1000(500) fb~(-1). If the integrated luminosity can be increased to 3000 fb~(-1), the top partner mass+mTcan be excluded up to 1350(1440) GeV at 2σ level. We also considered the initial state radiation effect, and find that this effect reduces the excluding ability of the eγ collision on the the top partner mass by approximately 10 GeV. Moreover, the ability to exclude the LHT parameter space at eγ collision complements the existing research.     

Light-induced interaction between graphene and magnetic film in a cavity

An interaction mechanism between graphene and magnetic film in cavity is presented in this work. The pseudospin in graphene can indirectly interact with the spins in magnetic film by the media of a circularly polarized photons under the conditions of high temperature and intense laser field. The interaction energy as well as the average values of pseudospin and spin components are calculated according to a generating functional approach. This interaction mechanism provides a scheme of detecting the pseudospin polarization effect.     

基于石墨烯/石墨烯卷轴复合薄膜高灵敏度柔性压力传感器

一维导电材料例如纳米线，大量应用于柔性压力传感器中. 但是一维材料和基底之间接触时相互作用力较弱，使得传感器灵敏度、响应时间、和循环寿命等性能指标有待进一步提高. 针对这些问题，设计了石墨烯/石墨烯卷轴多分子层复合薄膜作为传感器导电层. 石墨烯卷轴具有一维结构，而石墨烯的二维结构可以牢固地固定卷轴，以确保高导电性复合薄膜与基底之间的粘附性，同时整体结构的导电通道得到了增加. 由于一维和二维结构的协同效应，实现了应变灵敏度系数3.5 kPa^-1、 响应时间小于50 ms、能够稳定工作1000次以上的压阻传感器.     

Global Pathway Analysis: a hierarchical framework to understand complex chemical kinetics

An automated hierarchical framework, Global Pathway Analysis (GPA), is presented to understand complex chemical kinetics. The behaviour of the reacting system at macro level is bridged to the elementary reaction level by Global Pathways, which are the chemical pathways from an initial reactant species to a final product species. For each Global Pathway, its dominancy and effect on the system, such as those on the production or consumption of radicals, are quantified to understand its contribution to the system. Four examples are presented as demonstration: First, the classical second explosion limit of hydrogen is found to be resulted from the change of dominancy of a pressure-dependent Global Pathway, which consumes radical via H?+?O₂?+?M?=?HO₂?+?M reaction. Next, it is found that the negative temperature coefficient (NTC) regime of n-heptane is resulted from the competition between a low-temperature Global Pathway and a high-temperature Global Pathway. Third, a non-monotonic relation between autoignition delays and toluene ratio in toluene/n-decane mixture is analysed. This automated framework has been placed in public domain. Reduced kinetic models can be generated based on Global Pathways too. Finally, this methodology is demonstrated using DNS simulation results of the extinction and re-ignition of a turbulent non-premixed flame. The differences between simulation results are investigated using two different kinetics models via the analysis of global pathways.     

Homogenization of Periodically Heterogeneous Thin Beams

Consider an elastic thin three-dimensional body made of a periodic distribution of elastic inclusions. When both the thickness of the beam and the size of the heterogeneities tend simultaneously to zero the authors obtain three different one-dimensional models of beam depending upon the limit of the ratio of these two small parameters.     

Spectroscopies and Electron Microscopies Unravel the Origin of the First Colour Photographs

The first colour photographs were created by a process introduced by Edmond Becquerel in 1848. The nature of these photochromatic images colours motivated a debate between scientists during the XIX^th century, which is still not settled. We present the results of chemical analysis (EDX, HAXPES and EXAFS) and morphology studies (SEM, STEM) aiming at explaining the optical properties of the photochromatic images (UV-visible spectroscopy and low loss EELS). We rule out the two hypotheses (pigment and interferences) that have prevailed since 1848, respectively based on variations in the oxidation degree of the compound forming the sensitized layer and periodically spaced photolytic silver planes. A study of the silver nanoparticles dispersions contained in the coloured layers showed specific localizations and sizes distributions of the nanoparticles for each colour. These results allow us to formulate a plasmonic hypothesis on the origin of the photochromatic images colours.