Comparative analysis of energy-level splitting of Pr^(3+) doped in LiYF_4 and LiBiF_4 crystals:a complete energy matrix calculation

Based on the combination of Racah＇s group-theoretical consideration with Slater＇s wavefunction, a 91 ×91 complete energy matrix is established in tetragonal ligand field D2d for Pr3＋ ion. Thus, the Stark energy-levels of Pr3＋ ions doped separately in LiYF4 and LiBiF4 crystals are calculated, and our calculations imply that the complete energy matrix method can be used as an effective tool to calculate the energy-levels of the systems doped by rare earth ions. Besides, the influence of Pr3＋ on energy-level splitting is investigated, and the similarities and the differences between the two doped crystals are demonstrated in detail by comparing their several pairs of curves and crystal field strength quantities. We see that the energy splitting patterns are similar and the crystal field interaction of LiYF4：Pr3＋ is stronger than that of LiBiF4：Pr3＋.

Investigation of operating parameters on CO2 splitting by dielectric barrier discharge plasma

Experiments of CO_2 splitting by dielectric barrier discharge（DBD） plasma were carried out, and the influence of CO_2 flow rate, plasma power, discharge voltage, discharge frequency on CO_2 conversion and process energy efficiency were investigated. It was shown that the absolute quantity of CO_2 decomposed was only proportional to the amount of conductive electrons across the discharge gap,and the electron amount was proportional to the discharge power; the energy efficiency of CO_2 conversion was almost a constant at a lower level, which was limited by CO_2 inherent discharge character that determined a constant gap electric field strength. This was the main reason why CO_2 conversion rate decreased as the CO_2 flow rate increase and process energy efficiency was decreased a little as applied frequency increased. Therefore, one can improve the CO_2 conversion by less feed flow rate or larger discharge power in DBD plasma, but the energy efficiency is difficult to improve.

First-principles Theoretical Study on Band of Strained Wurtzite Nb-doped ZnO

The strain effects of the Zn1-xMgxO substrate on the bands structure of wurtzite Nb-doped Zn O bulk materials have been investigated using fi rst-principles calculations based on density functional theory. Firstly, the band gap increases gradually with increasing Nb contents in unstrained Nb-doped Zn O, which is consistent with the experimental results. Secondly, the band gap decreases with increasing substrate stress in Nb-doped Zn O/Zn1-xMgxO. Splitting energies between HHB（Heavy Hole Band） and LHB（Light Hole Band）, HHB and CSB（Crystal Splitting Band） in Zn0.9167Nb0.0833O/Zn1-xMgxO almost remain unchanged with increasing substrate stress, while decrease slightly in Zn0.875Nb0.125O/Zn1-xMgxO. In addition, detailed analysis of the strain effects on the effective masses of electron and hole in Nb-doped Zn O/Zn1-xMgxO is also given.

Interfacial thermodynamics-inspired electrolyte strategy to regulate output voltage and energy density of battery chemistry

The electrochemical behaviors of battery chemistry,especially the operating voltage,are greatly affected by the complex electrode/electrolyte interface,but the corresponding basis understanding is still largely unclear.Herein,the concept of regulating electrode potential by interface thermodynamics is proposed,which guides the improvement of the energy density of Zn-MnO_(2) battery.A cationic electrolyte strategy is adopted to adjust the charge density of electrical double layer,as well as entropy change caused by desolvation,thus,achieving an output voltage of 1.6 V(vs.Zn^(2+)/Zn)and a capacity of 400 mAh g^(-1).The detailed energy storage behaviors are also analyzed in terms of crystal field and energy level splitting.Furthermore,the electrolyte optimization benefits the efficient operation of Zn-MnO_(2) battery by enabling a high energy density of 532 Wh kg^(-1) based on the mass of cathode and a long cyclic life of more than 500 cycles.This work provides a path for designing high-energy-density aqueous battery via electrolyte strategy,which is expected to be extended to other battery systems.

An unconditionally energy stable finite difference scheme for a stochastic Cahn-Hilliard equation

In this work, the MMC-TDGL equation, a stochastic Cahn-Hilliard equation, is solved numerically by using the finite difference method in combination with a convex splitting technique of the energy functional.For the non-stochastic case, we develop an unconditionally energy stable difference scheme which is proved to be uniquely solvable. For the stochastic case, by adopting the same splitting of the energy functional, we construct a similar and uniquely solvable difference scheme with the discretized stochastic term. The resulted schemes are nonlinear and solved by Newton iteration. For the long time simulation, an adaptive time stepping strategy is developed based on both first- and second-order derivatives of the energy. Numerical experiments are carried out to verify the energy stability, the efficiency of the adaptive time stepping and the effect of the stochastic term.

Wide spectrum solar energy harvesting through an integrated photovoltaic and thermoelectric system

This paper proposes a power system concept that integrates photovoltaic （PV） and thermoelectric （TE） technologies to harvest solar energy from a wide spectral range. By introduction of the ＇spectrum beam splitting＇ technique, short wavelength solar radiation is converted directly into electricity in the PV cells, while the long wavelength segment of the spectrum is used to produce moderate to high temperature thermal energy, which then generates electricity in the TE device. To overcome the intermittent nature of solar radiation, the system is also coupled to a thermal energy storage unit. A systematic analysis of the integrated system is carried out, encompassing the system configuration, material properties, thermal management, and energy storage aspects. We have also attempted to optimize the integrated system. The results indicate that the system configuration and optimization are the most important factors for high overall efficiency.

A strategy for preparing broadband polymer based optical waveguide amplifiers:doping low crystal field symmetric nanocrystals in polymer matrix as gain media

Optical waveguide amplifiers are essential devices in integrated optical systems,with their gain bandwidths directly influencing the operating wavelengths of optical circuits.Previous Er^(3+)-doped polymer optical waveguide amplifiers have been limited to amplifying signals within the C-band.To achieve broadband polymer optical waveguide amplification,we propose the use of nanocrystals with low crystal field symmetry to extend the working bandwidth.Our approach utilizes LiYF_(4):Yb,Er nanoparticles embedded in poly(methyl methacrylate)as the gain medium,enabling signal amplification from most of the S-band to the whole(C+L)band.The low crystal field symmetry of the LiYF_(4)host significantly splits the^(4)I_(13/2)and^(4)I_(15/2)levels of Er^(3+)ions owing to the crystal field effect,facilitating broadband down-conversion luminescence under 980-nm excitation.Furthermore,a fluorescence kinetic analysis confirms that the broadband luminescence of Er^(3+)arises from significant energy-level splitting caused by the crystal field effect.Under 980-nm excitation,the amplifiers exhibited relative gains of approximately 12.6 dB at 1535 nm,7.4 dB at 1480 nm,and 3.7 dB at 1610 nm.The Er^(3+)-doped broadband polymer optical waveguide amplifier was successfully prepared.

Band convergence boosted high thermoelectric performance of Zintl compound Mg_(3)Sb_(2) achieved by biaxial strains

Mg_(3)Sb_(2) as a Zintl compound is a promising thermoelectric material with the intrinsically low lattice thermal conductivity and excellent n-type electrical properties,but its p-type electrical transport properties are poor.Here,the thermoelectric performance of Mg_(3)Sb_(2) under the effect of biaxial strain is investigated by using first-principles method and Boltzmann transport theory.The application of biaxial strain enables tuning the band structure of Mg_(3)Sb_(2) in such a way that the band degeneracy of both the conduction band and valence band increases.As the biaxial strain increases,the Seebeck coefficient of ptype Mg_(3)Sb_(2) has a remarkable increase,leading to a significant improvement in power factor.This is mainly ascribed to the achievement of valence band orbital degeneracy.Meanwhile,the lattice thermal conductivity exhibits very slight biaxial strain dependence within the strain range considered in this work,which increases from 1.28 to 1.62 W m^(-1) K^(-1) at 300 K.Finally,the highest ZT of p-type Mg_(3)Sb_(2) at 700 K can be up to 2.6 along the in-plane direction under-2.5%biaxial strain,which is almost three times that of the unstrained counterpart.The realization of high thermoelectric performance of p-type Mg_(3)Sb_(2) will promote its practical applications as thermoelectric generators.

ZnO_(1-x)Te_x and ZnO_(1-x)S_x semiconductor alloys as competent materials for opto-electronic and solar cell applications:a comparative analysis

ZnO1-xTex ternary alloys have great potential to work as a photovoltaic （PV） absorber in solar cells. ZnOl-xSx is also a ZnO based alloy that have uses in solar cells. In this paper we report the comparative study of various parameters of ZnO 1-x Tex and ZnO 1-x Sx for selecting it to be a competent material for solar cell applica- tions. The parameters are mainly being calculated using the well-known VCA （virtual crystal approximation） and VBAC （Valence Band Anti-Crossing） model. It was certainly being analysed that the incorporation of Te atoms produces a high band gap lower than S atoms in the host ZnO material. The spin-orbit splitting energy value of ZnOl-xTex was found to be higher than that of ZnOl-xSx. Beside this, the strain effects are also higher in ZnO^-xTex than ZnOl-xSx. The remarkable notifying result which the paper is reporting is that at a higher per- centage of Te atoms in ZnOl-xTex, the spin-orbit splitting energy value rises above the band gap value, which signifies a very less intemal carrier recombination that decreases the leakage current and increases the efficiency of the solar cell. Moreover, it also covers a wide wavelength range compared to ZnO1-x Sx.

Strain effects on band structure of wurtzite ZnO: a GGA+U study

Band structures in wurtzite bulk ZnO/Zn1-xMgxO are calculated using first-principles based on the framework of generalized gradient approximation to density functional theory with the introduction of the on-site Coulomb interaction. Strain effects on band gap, splitting energies of valence bands, electron and hole effective masses in strained bulk ZnO are discussed. According to the results, the band gap increases gradually with increasing stress in strained ZnO as an Mg content of Znl-xMgxO substrate less than 0.3, which is consistent with the experimental results. It is further demonstrated that electron mass of conduction band （CB） under stress increases slightly. There are almost no changes in effective masses of light hole band （LHB） and heavy hole band （HHB） along [00k] and [k00] directions under stress, and stress leads to an obvious decrease in effective masses of crystal splitting band （CSB） along the same directions.

Exciton dynamics in luminescent carbon nanodots： Electron-hole exchange interaction

The electron-hole exchange interaction significantly influences the optical properties of excitons and radiative decay. However, exciton dynamics in luminescent carbon dots （Cdots） is still not clear. In this study, we have developed a simple and efficient one-step strategy to synthesize luminescent Cdots using the pyrolysis of oleylamine. The sp^2 clusters of a few aromatic rings are responsible for the observed blue photoluminescence. The size of these clusters can be tuned by controlling the reaction time, and the energy gap between the π-π＊ states of the sp^2 domains decreases as the sp^2 cluster size increases. More importantly, the strong electron-hole exchange interaction results in the splitting of the exciton states of the sp^2 clusters into the singlet-bright and triplet-dark states with an energy difference ΔE, which decreases with increasing sp^2 cluster size owing to the reduction of the confinement energy and the suppression of the electron-hole exchange interaction.

HIGH ORDER LOCAL DISCONTINUOUS GALERKIN METHODS FOR THE ALLEN-CAHN EQUATION： ANALYSIS AND SIMULATION

In this paper, we present a local discontinuous Galerkin （LDG） method for the AllenCahn equation. We prove the energy stability, analyze the optimal convergence rate of k ＋ 1 in L2 norm and present the （2k＋1）-th order negative-norm estimate of the semi- discrete LDG method for the Allen-Cahn equation with smooth solution. To relax the severe time step restriction of explicit time marching methods, we construct a first order semi-implicit scheme based on the convex splitting principle of the discrete Allen-Cahn energy and prove the corresponding unconditional energy stability. To achieve high order temporal accuracy, we employ the semi-implicit spectral deferred correction （SDC） method. Combining with the unconditionally stable convex splitting scheme, the SDC method can be high order accurate and stable in our numerical tests. To enhance the efficiency of the proposed methods, the multigrid solver is adapted to solve the resulting nonlinear algebraic systems. Numerical studies are presented to confirm that we can achieve optimal accuracy of （O（hk＋1） in L2 norm and improve the LDG solution from （O（hk＋1） to （O（h2k＋1） with the accuracy enhancement post-processing technique.