Variations of thermoelectric performance by electric fields in bilayer MX2 (M = W, Mo; X = S, Se).

A gate electrode is usually used to controllably tune the carrier concentrations, further modulating the electrical conductivity and the Seebeck coefficient to obtain the optimum thermoelectric figure of merit (ZT) in two-dimensional materials. On the other hand, it is necessary to investigate how an electric field induced by a gate voltage affects the electronic structures, further determining the thermoelectric properties. Therefore, by using density functional calculations in combination with Boltzmann theory, the thermoelectric properties of bilayer MX2 (M = W, Mo; X = S, Se) with or without a 1 V nm-1 perpendicular electric field are comparatively investigated. First of all, the variations of the electrical conductivity (σ), electron thermal conductivity and Seebeck coefficient (S) with the carrier concentration are studied. Due to the trade-off relationship between S and σ, there is an optimum concentration to obtain the maximum ZT, which increases with the temperature due to the enhancement of the Seebeck coefficient. Moreover, N-type bilayers have larger optimum ZTs than P-type bilayers. In addition, the electric field results in the increase of the Seebeck coefficient in low hole-doped MS2 bilayers and high hole-doped MSe2 bilayers, thus leading to similar variations in ZT. The optimum ZTs are reduced from 2.11 × 10-2, 3.19 × 10-2, 2.47 × 10-2, and 2.58 × 10-2 to 1.57 × 10-2, 1.51 × 10-2, 2.08 × 10-2, and 1.43 × 10-2 for the hole-doped MoS2, MoSe2, and WSe2 bilayers, respectively. For N-type bilayers, the electric field shows a destructive effect, resulting in the obvious reduction of the Seebeck coefficient in the MSe2 layers and the low electron-doped MS2 bilayers. In electron-doped bilayers, the optimum ZTs will decrease from 3.03 × 10-2, 6.64 × 10-2, and 6.69 × 10-2 to 2.81 × 10-2, 3.59 × 10-2, and 4.39 × 10-2 for the MoS2, MoSe2, and WSe2 bilayers, respectively.

Ultrahigh power factors in P-type 1T-ZrX2 (X = S, Se) single layers.

The thermoelectric performances of 1T-ZrX2 (X = S and Se) single layers were investigated using a combination of density functional calculations and semi-classical Boltzmann transport theory. Because of the high hole mobilities at 300 K, ultrahigh power factors (PF=S2σ) were found in the P-type compounds; these values were ∼ 11.95 and ∼13.58 mW K-2 m-1 for 1T-ZrS2 and 1T-ZrSe2 single layers, respectively. However, because of the Lorenz relation between the electrical conductivity (σ) and an electron's thermal conductivity (κel) given by the Wiedemann-Franz law, the electronic figures of merit (ZelT=PF·T/κel) at 300 K were approximately 0.67 and 0.75 for the N- and P-type 1T-ZrSe2, respectively. In addition, the lattice thermal conductivities (κph) were calculated, giving values of ∼1.43 and ∼0.97 W K-1 m-1 for 1T-ZrS2 and 1T-ZrSe2 single layers, respectively. Therefore, because of the lower κph/κel ratio, the P-type 1T-ZrX2 single layers possess higher figure-of-merits (ZT=ZelT/1+κphκel) than their counterparts. This signifies that the P-type samples demonstrate better thermoelectric performance than the N-type ones. The thermoelectric properties of metastable 2H-ZrX2 (X = S and Se) single layers were also investigated.

Thermoelectric properties of fullerene-based junctions: a first-principles study.

This study is built on density functional calculations in combination with the non-equilibrium Green's function, and we probe the thermoelectric transport mechanisms through C60 molecules anchored to Al nano-electrodes in three different ways, such as, the planar, pyramidal, and asymmetric surfaces. When the electrode is switched from the planar and pyramidal surfaces, the electrical conductance (σ) and electron's thermal conductance (κel) decrease almost two orders of magnitude due to the reduction of the molecule-electrode contact coupling, whereas the Seebeck coefficients (S) are reduced by ∼55%. Furthermore, the maximum electron's thermoelectric figure of merit (ZelT = S2σT/κel, assuming a vanishing phonon's thermal conductance) is about 0.12 in the asymmetric junction. In particular, all σ, S, κel, and ZelT increase along with the average temperature (T) in all C60-junctions, although their growth is really quite negligible in the pyramidal junction because the Fermi level is far away from the frontier orbitals. In addition, when the strain increases from the compressive (-1.0 Å) to tensile (1.0 Å) strain, the Seebeck coefficient in the planar junction increases drastically, while the Seebeck coefficients in the asymmetric and pyramidal junctions reach their maximum values at 0.2 Å tensile and -0.4 Å compressive strains, respectively. This is because the Seebeck coefficient is inversely proportional to the magnitudes and proportional to the slopes of the transmission spectrum around the Fermi level. Finally, it is found that the shift of the Fermi level is an effective scheme to obtain the maximum ZelT of any molecular junction, including fullerene-based junctions.

Strain and electric field co-modulation of electronic properties of bilayer boronitrene.

The electronic properties of bilayer strained boronitrenes are investigated under an external electric field using density functional methods. Our result is just the same as the previous conclusion: ie, that the electric field will reduce their band gaps. Except for the decrease of their band gaps, the degeneracy of π valence bands at K points will be lifted and the degenerate gap will increase with the electric field increasing. Moreover, the widths of π valence bands are nearly robust and increase a little. In addition, a simple tight-binding model, where different electrostatic potentials are applied to boronitrene layers, can be sufficient to describe the variations of their band gaps. It is found that the interlayer hopping interaction increases while the intralayer hopping parameter changes little with increasing the electric field. Furthermore, a band gap phase diagram is determined within the in-plane strain [-0.2, 0.2] and the interlayer bias [0, 10] V nm(-1). The strain could make the bottom of conduction bands shift from K to M, then to Γ in the Brillouin zone, while the top of valence bands shifts from K to Γ. Thus, a direct-gap semiconductor at K points is changed into an indirect-gap semiconductor, and then a semiconductor with the direct band gap at Γ points. When bilayer boronitrene is a semiconductor with a direct gap at K points, the electric field and strain are inverse proportional relationships. Particularly, when the compressive strain exceeds -0.194, there is an insulator-metal transition and the system becomes metallic with sizable pocket Fermi surfaces.

Flatbands in 2D boroxine-linked covalent organic frameworks.

Density functional calculations have been performed to analyze the electronic and mechanical properties of a number of 2D boroxine-linked covalent organic frameworks (COFs), which are experimentally fabricated from di-borate aromatic molecules. Furthermore, the band structures are surprising and show flat-band characteristics which are mainly attributed to the delocalized π-conjugated electrons around the phenyl rings and can be better understood within aromaticity theories. Next, the effects of branch sizes and hydrostatic strains on their band structures are systematically considered within generalized gradient approximations. It is found that their band gaps will start to saturate when the branch size reaches 9. For boroxine-linked COFs with only one benzene ring in the branch, the band gap is robust under compressive strain while it decreases with the tensile strain increasing. When the branch size is equal or greater than 2, their band gaps will monotonously increase with the strain increasing in the range of [-1.0, 2.0] Å. All boroxine-linked COFs are semiconductors with controllable band gaps, depending on the branch length and the applied strain. In comparison with other 2D materials, such as graphene, hexagonal boron nitride, and even γ-graphyne, all boroxine-linked COFs are much softer and even more stable. That is, they can maintain the planar features under a larger compressive strain, which means that they are good candidates in flexible electronics.

[Effects of morphology evolution on surface plasmon resonance of nano-Ag films treated by different thermal annealing temperatures].

The nano-Ag films were prepared by RF magnetron sputtering technique, and all of them were treated by rapid thermal annealing at different temperatures. The structure, the morphology and the optical properties of the annealed nano-Ag films were characterized by X-ray diffraction, scanning electron microscopy, and UV-Vis-NIR spectroscopy. The experimental results show that the open area fraction of the film and spacing between islands or nanoparticles increase with the increase of the annealing temperature, while the aspect ratio decreases. The anisotropic worm-like island films have been reshaped into isotropic nanospheres. The surface plasmon (SP) resonance band blue shifts and narrows continuously with increasing heating temperature. Analyses show that the SP resonance of the nano-Ag films can be modulated by morphology evolution induced by rapid thermal annealing.

[Study on the spectral properties of Ca7(SiO4)2Cl6 phosphor for white LED].

A bluish green Ca7 (SiO4)2Cl6 : Eu2+ phosphor used for UV excited white LED was synthesized by high temperature solid state method. The XRD patterns and luminescence properties were investigated. The results indicated that the sample was single Ca7 (SiO4)2Cl6 phase; the emission spectrum included two emission peaks located at 418 and 502 nm, respectively. Monitoring for the two emission peaks, the excitation spectra were two broad band peaks centered at 290 and 360 nm respectively, which illustrated that Eu2+ ions located at two different crystal lattice sites. The influence of Eu2+ ions concentration on the luminescence intensity was studied and the optimal doping concentration was 0.75 mol%. The results showed that this phosphor was a better candidate bluish phosphor for UV based white LED.

[Study of spectra characteristics of Dy3+ -activated LiSrBO3 phosphor].

The LiSrBO3:Dy3+ phosphor was synthesized by solid-state method. SrCO2 (99.9%), Li2CO3 (99.9%), H3BO3 (99.9%) and Dy2O3 (99.9%) were used as starting materials. After these individual materials were blended and grounded thoroughly in an agate mortar, the homogeneous mixture was heated at 700 degrees C for 2 h in air, and LiSrBO3:Dy3+ phosphors were obtained. The phase present of the samples was characterized by powder X-ray diffraction (XRD) (D/max-rA, Cu Kalpha, 40 kV, 40 mA, lamda = 0.15406 nm). The excitation and emission spectra of these phosphors were measured by a RF-540 photoluminescence spectrophotometer. The emission spectrum of LiSrBO3:Dy3+ phosphor shows several bands at 486, 578 and 668 nm, respectively. The excitation spectrum for 578 nm emission has several excitation bands at 331, 368, 397, 433, 462 and 478 nm, respectively. The effect of Dy3+ concentration on the emission intensity of LiSrBO3:Dy3+ was investigated, and the result shows that the emission intensity of LiSrBO3:Dy3+ phosphor firstly increases with increasing Dy2+ concentration, then decreases, viz. the concentration quenching exists. And the Dy3+ concentration corresponding to the maximal emission intensity is 3 mol%, and the concentration quenching mechanisms are the d-d interaction by Dexter theory.

[Bonding structure in silicon nitride thin films containing silicon nano-particles].

Non-stoichiometric hydrogenated amorphous silicon nitride (a-SiNx : H) film was deposited by helico-wave plasma-enhanced chemical vapour deposition (HWP-CVD) technique. The microstructure and bonding characteristics of both as-deposited and annealed thin films were studied. Raman scattering measurement shows that excess silicon exists in the form of amorphous silicon particles in the as-deposited sample. The microstructure of crystalline nano-particles silicon embedded in silicon nitride matrix in the post-annealed sample was formed. Comparing the results of both the Fourier transform infrared spectra and the optical absorption spectra of the samples deposited under different conditions, it is shown that the microstructure of the thin film depended on the gas flow ratio and annealing process. The sample with lower excess silicon shows a lower density of defect state at the silicon nanocrystal/SiNx interface due to a higher binding hydrogen content. The annealing process induces the decrease in Si-H and N--H binding densities. Because of the formation of silicon nanocrystals, the annealed samples exhibit a higher structure disorder degree.

[Effects of chemical sensitization on photoelectron time-resolved spectrum].

The time-resolved spectra of free photoelectrons and shallow-trapped electrons in the T-grains AgBrI emulsion were simultaneously detected with microwave absorption and dielectric spectrum detection technique. The results indicate that the electron trap effects of sulfur sensitization centers and sulfur-plus-gold sensitization centers are different with equal quantities of Na2S2O3 added. The sulfur sensitization centers acted as a deep electron trap to pick up the electronic decay because of increasing the number of deep trapped electrons, while the sulfur-plus-gold sensitization centers as a shallow electron trap decrease the electronic decay through effectively controlling the recombination between the electrons and the holes. The depth of sulfur-plus-gold sensitization center is shallower than that of sulfur sensitization center after the KAuCl4 is added. The effects of sulfur sensitization center and sulfur-plus-gold sensitization center on the photoelectron decay are different in different sections of decay curves through the change in electron time-resolved spectra.

[Photoluminescence of nano-SiC annealed by pulse laser].

Nanocrystalline silicon carbon (nc-SiC) from amorphous silicon carbon films was obtained through XeCl excimer laser annealing. The photoluminescence (PL) of the nc-SiC was analyzed at different annealing laser energy density. It was observed that PL presented a wide luminescence band from 300-600 nm in the nc-SiC films. The two main luminescence bands, situated at 398 and 470 nm respectively, are attributed to band to band and defect recombination in the 6H-SiC based on the structure changes of the nc-SiC films. The relative PL intensity of these two bands was determined by the surface state density in the nc-SiC films and their irradiative life

[Photoelectron decay time-resolved spectrum of AgCl crystals doped with K4Ru(CN)6 complex].

Microwave absorption and film dielectric spectrum detection technology was used to study the influence of complex K4Ru (CN)6 on the photoelectron decay time-resolved spectrum of cubic AgCl crystals illuminated in this paper. The results indicate that the influence of the doping content and doping position of the complex K4Ru(CN)6 on the photoelectron decay time-resolved spectrum is evident. The photoelectron decay process of this emulsion is slowest, and the photoelectron lifetime is longest when doped with K4Ru (CN)6 of 2.45 x 10(-5) mol x (mol Ag)(-1) at doping positions of 75% Ag.

[The characteristic of photoelectron decay spectra in silver halide microcrystals].

Photoelectrons plays an important role in the latent image formation process of silver halide materials, and the decay characteristic of photoelectrons are dependent on the structure of silver halide microcrystals to a great extent. In this paper, the decay spectra of free photoelectrons and shallow-trapped electrons were obtained by optics and microwave double resonance technology. The depth and density of electron traps in silver halide microcrystals were discussed. Moreover, using the lifetime of free photoelectrons, the optimal doping amount of shallow electron trap dopants was found by analyzing the distribution condition of electron traps in silver halide.

[Spectroscopic diagnoses of glow discharge plasma for the carbon nitride growth process].

Plasma diagnostics is performed during dc. glow discharge plasma-enhanced chemical vapor deposition (PECVD) on nitride thin films using optical emission spectra. Several molecular bands such as the second positive series of N2 transitions, the first negative series of N2+ and the CN, NH violet bands are identified. Variations of the emission intensities of N2(337.1 nm), N2+(391.4 nm) and CN(388.3 nm) are investigated as the function of the percentage of H2, discharge current and deposition pressure. The related excitation mechanism of the species emission is discussed. Experimental results show that adding a small amount of H2(about 5%) into the gas source will be beneficial to produce all the active species. Higher discharge current will result in an increase of the active species concentration while there is maximum emission intensity at medium gas pressure at about 4 kPa. The collisions between the species, including metastable nitrogen and hydrogen are related with the concentration variations of the measured species. All the results and discussion provide reference data for optimizing the deposition parameters and controlling the deposition process in the synthesis of carbon nitride thin films.