Heterojunction between bimetallic metal-organic framework and TiO_(2):Band-structure engineering for effective photoelectrochemical water splitting

Bimetallic Fe/Ni-based metal-organic frameworks(MOFs)with different Fe/Ni ratios were coated on TiO_(2)nanorods(NRs),and the performances of the heterojunction photoanodes in photoelectrochemical water splitting were investigated.The bandgaps and band positions of the MOFs could be modulated by changing the ratio of the Fe and Ni components.An ideal band alignment was achieved between the TiO_(2)NRs and bimetallic MOFs with an optimum ratio of[Fe]/[Ni]=0.25/0.75,which allowed efficient light absorption and charge separation.The coating of NH_(2)-MIL(Fe)-88 layer on the TiO_(2)NRs decreased the photocurrent density by 33%.In comparison,TiO_(2)/NH_(2)-MIL(Ni)-88 showed a modest improvement in photocurrent density(0.85 mA·cm^(−2)at 1.23 V vs.a reversible hydrogen electrode(RHE)).When bimetallic NH_(2)-MIL(Fe_(0.25)Ni_(0.75))-88 was coated on the TiO_(2)NRs,the photocurrent density reached 1.56 mA·cm^(−2),which was an efficiency enhancement of 3.2 times.The mechanism underlying high photoelectrochemical performance was investigated.

Directional Propagation Characteristics of Flexural Waves in Two-Dimensional Thin-Plate Phononic Crystals

The propagation characteristics of flexural waves in two-dimensional thin-plate phononic crystals （PCs） are analysed with the plane wave expansion （PWE） method to yield phase constant surfaces, which predict high directivity of flexural wave propagation for certain frequencies outside the band gap. The prediction is validated through the computation of the harmonic responses of a finite structure with 9 × 9 unit cells. The results indicate that directional propagation of flexural waves is an while specific effects of the directional propagation in inherent characteristic of two-dimensional thin-plate PCs a finite structure vary with the positions of excitations.

Strongly Correlated Effect in TiS2

The thermoelectric compound TiS2 is studied by using the full-potential linearized augmented plane-wave method on the density functional theory with the generalized gradient approximation （GGA） as well as the on-site Coulomb interaction correction （＋U）. The Seebeck coefficient of TiS2 is calculated based on the electronic structure obtained within the GGA under the consideration of the on-site Coulomb interaction. The calculated Seebeck coefficient at 300K shows that Coulomb interaction U in the range of 4.97-5.42eV is important to reproduce the experimental data. The obtained energy gap Eg around 0.05 eV indicates that TiS2 is an indirect narrow-gap semiconductor.

Optoelectronic and thermoelectric properties of Zintl YLi_(3)A_(2)(A = Sb,Bi) compounds through modified Becke-Johnson potential

In the present work,we investigate the structural,optoelectronic and thermoelectric properties of the YLi3X2(X = Sb,Bi) compounds using the full potential augmented plane wave plus local orbital(FP-APW+lo) method.The exchangecorrelation potential is treated with the generalized gradient approximation/local density approximation(GGA/LDA) and with the modified Becke-Johnson potential(TB-mBJ) in order to improve the electronic band structure calculations.In addition,the estimated ground state properties such as the lattice constants,external parameters,and bulk moduli agree well with the available experimental data.Our band structure calculations with GGA and LDA predict that both compounds have semimetallic behaviors.However,the band structure calculations with the GGA/TB-mBJ approximation indicate that the ground state of the YLi3Sb2compound is semiconducting and has an estimated indirect band gap(Γ-L) of about 0.036 eV while the ground state of YLi3Bi2compound is semimetallic.Conversely the LDA/TB-mBJ calculations indicate that both compounds exhibit semiconducting characters and have an indirect band gap(Γ-L) of about 0.15 eV and 0.081 eV for YLi3Sb and YLi3Bi2respectively.Additionally,the optical properties reveal strong responses of the herein materials in the energy range between the IR and extreme UV regions.Thermoelectric properties such as thermal conductivity,electrical conductivity,Seebeck coefficient,and thermo power factors are also calculated.

An ab initio Non-Equilibrium Green Function Approach to Charge Transport： Dithiolethine

We present a novel ab initio non-equilibrium approach to calculate the current across a molecular junction. The method rests on a wavefunction-based full ab initio description of the central region of the junction combined with a tight binding approximation for the electrodes in the frame of the Keldysh Green function formalism. Our procedure is demonstrated for a dithiolethine molecule located between silver electrodes. The main conducting channel is identified and the full current voltage characteristic is calculated.

Homogenization of Three-Dimensional Periodic Solid-Solid Elastic Composites

We develop an approach to homogenize three-dimensional periodic solid-solid elastic composites with cubic lattice at low frequencies, by using plane wave expansion and perturbation theory with respect to the long wavelength limit. Based on the fact that the two shear waves propagating along lattice axis are degenerated, we derive formulae for effective velocities parallel and normal to the lattice axis, from which three independent effective elastic moduli are calculated, respectively. Theoretical results, which take into account the multiple scattering and the structure of the periodic medium, are in good agreement with the previous isotropic theory at high-symmetry directions.

Band structure engineering and defect control of oxides for energy applications

Metal oxides play an essential role in modern optoelectronic devices because they have many unique physical properties such as structure diversity, superb stability in solution, good catalytic activity, and simultaneous high electron conductivity and optical transmission. Therefore, they are widely used in energy-related optoelectronic applications such as photovoltaics and photoelectrochemical（PEC） fuel generation. In this review, we mainly discuss the structure engineering and defect control of oxides for energy applications, especially for transparent conducting oxides（TCOs） and oxide catalysts used for water splitting. We will review our current understanding with an emphasis on the contributions of our previous theoretical modeling, primarily based on density functional theory. In particular, we highlight our previous work：（i） the fundamental principles governing the crystal structures and the electrical and optical behaviors of TCOs;（ii） band structures and defect properties for n-type TCOs;（iii） why p-type TCOs are difficult to achieve;（iv） how to modify the band structure to achieve p-type TCOs or even bipolarly dopable TCOs;（v） the origin of the high-performance of amorphous TCOs; and（vi） band structure engineering of bulk and nano oxides for PEC water splitting. Based on the understanding above, we hope to clarify the key issues and the challenges facing the rational design of novel oxides and propose new and feasible strategies or models to improve the performance of existing oxides or design new oxides that are critical for the development of next-generation energy-related applications.