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.

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.

[Photostimulated luminescence and color centers research in BaCl(x)Br(2-x):Eu2+ phosphors].

Eu2+ doped BaCl(x)Br(2-x), phosphors were prepared by solid state method in the present paper. The crystal structure and luminescent properties were studied by XRD, excitation, emission, and photostimulation. The XRD patterns indicate thatthe samples are single phase of BaCl(x)Br(2-x). The X-ray diffraction peak shifts to larger angle as the value of X increases. The emission spectra is a narrow band with a peak locating at 405 nm, which is attributed to the transition of 4f(6)5d-->4f(7). The excitation spectrum excited by 405 nm is a broad band ranging from 250-380 nm with a peak locating at 303 nm. The photostimulation spectrum is a broad band ranging from 480-800 nm with a peak locating at 575 nm. Through fitting the spectrum curve, the photostimulation spectrum is composed of three bands with peaks locating at about 550, 610 and 685 nm. The three fitting bands correspond to the three color-centers belonging to F(Cl-), F(C1-Br) and F(Br-) centers, respectively. The photostimulation peaks show a blue shift with increasing the ratio of Cl/Br.

[Photoelectron decay properties of doped AgCl microcrystals under chemical sensitization].

The photoelectron decay characteristic directly reflects the photographic efficiency of silver halide crystals. Measurement of the electronic decay time-resolved spectrum of silver halide microcrystals can provide important information about the photoelectron decay action in latent image formation process. In order to know the influence of shallow electron trap dopant K4 Fe (CN)6 and S+Au on photoelectron decay, the photoelectron decay time-resolved spectra of AgCl emulsion doped by K4 Fe(CN) and that doped by K4 Fe(CN) firstly and then sensitized by S+Au were detected by microwave absorption dielectric technique, which can be used to study the decay process of free photoelectrons and shallow-trapped electrons in semiconductor crystals. The experimental results show that when the doping content is 10(-8)-10(-7) mol x mol(-1) Ag, the photoelectron decay process becomes slower, namely, the photoelectron decay time is longer, as the doping is near the grain surface before sensitization. After S+Au sensitization, the photoelectron decay becomes faster, showing that the sensitization centre acts as a deep electron trap. And when the doping is near the grain surface with 90% Ag, the photoelectron decay time becomes shorter, showing that the doping centre and the sensitization centre may interact.

[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.

[Photoelectron time-resolved spectrum and phosphor spectrum of luminescent material ZnO by microwave absorption method].

The process of decay of photo-generated electrons in the conduction band of ZnO:Zn and ZnO powder materials after excitation with a ultra-short pulse laser has been investigated in this paper by microwave absorption method. The excitation and emission spectra of ZnO:Zn were measured at room temperature. It was measured that the lifetime o photoelectrons in the materials ZnOand ZnO:Zn are 64 ns and 336 ns respectively. It is believed that the increase of the lifetime in the material of ZnO:Zn is due to the prolong of relaxation time caused by the defect structure in the material.

[Study on the microdischarge in dielectric barrier discharge by optical method].

The global light emission of dielectric barrier discharge with pattern mode in air was measured and compared with the global current obtained with a small resistor. The results show that the moments and the amplitudes of the pulses in light emission correspond to those in the global current, respectively. So the discharge current can be measured by optical methods. Further more, the temporal aspect of the microdischarges in dielectric barrier discharge was obtained by using this method. It is believed that the results are of great importance to the study of spatiotemporal dynamics in dielectric barrier discharge, and are valuable to the study of gas discharge as well.