Synthesis of novel D–Pi–A chromophore with two reactive groups in the middle section

Li, Guo; Guo, Zupeng; Chen, Haiying

doi:10.1007/s10854-014-2067-z

Cited by 17 publications

(61 citation statements)

References 24 publications

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“…For all materials, the energy band gap firstly increases, and then decreases, when ε changes from -6% to 6%. Similar strain dependence of energy band gap can also be found in TMD monolayers 21,[23][24][25] . As ε increases, the spinorbit splitting at K point monotonically increases, and the change is 0.027−0.044 eV for MoXY and 0.164−0.220 eV for WXY, which means the spin-orbit splitting has stronger dependence on strain for WXY than MoXY.…”

Section: Main Calculated Results and Analysissupporting

confidence: 70%

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Biaxial strain tuned electronic structures and power factor in Janus transition metal dichalchogenide monolayers

Guo

Dong

2018

Semicond. Sci. Technol.

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Tuning physical properties of transition metal dichalcogenide (TMD) monolayers by strain engineering have most widely studied, and recently Janus TMD monolayer MoSSe has been synthesized. In this work, we systematically study biaxial strain dependence of electronic structures and transport properties of Janus TMD MXY (M = Mo or W, X/Y = S, Se, or Te) monolayer by using generalized gradient approximation (GGA) plus spin-orbit coupling (SOC). It is found that SOC has a noteworthy detrimental influence on power factor in p-type MoSSe, WSSe, n-type WSTe, p-type MoSeTe and WSeTe, and has a negligible influence on one in n-type MoSSe, MoSTe, p-type WSTe and n-type MoSeTe. These can be understood by considering SOC effects on their valence and conduction bands. For all six monolayers, the energy band gap firstly increases, and then decreases, when strain changes from compressive one to tensile one. It is found that strain can tune strength of bands convergence of both valence and conduction bands by changing the numbers and relative position of valence band extrema (VBE) or conduction band extrema (CBE), which can produce very important effects on their electronic transport properties. By applying appropriate compressive or tensile strain, both n-or p-type Seebeck coefficient can be enhanced by strain-induced band convergence, and then the power factor can be improved. Our works further enrich studies on strain dependence of electronic structures and transport properties of new-style TMD monolayers, and motivate farther experimental works.

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Section: Main Calculated Results and Analysissupporting

confidence: 70%

“…Both in theory and in experiment, strain effects on the energy band structures and transport properties of TMD monolayers have been widely investigated 21,[23][24][25]42 .…”

Section: Main Calculated Results and Analysismentioning

confidence: 99%

Biaxial strain tuned electronic structures and power factor in Janus transition metal dichalchogenide monolayers

Guo

Dong

2018

Semicond. Sci. Technol.

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“…However, SOC-removed band degeneracy also can make two band extrema to be more close, which can induce improved S, and then enhances power factor. Similar SOC effects on power fac- tor can also be found in semiconducting transition-metal dichalcogenide monolayers 9,10 . For SnS, the maximum power factors along zigzag and armchair directions at 300 K with SOC are predicted to be about 13.47% and 22.07% smaller than those without SOC in the case of ntype doping.…”

Section: Main Calculated Results and Analysissupporting

confidence: 59%

“…Here, we report on the electronic structures and thermoelectric properties of orthorhombic group IV-VI monolayers AB (A=Ge and Sn; B=S and Se) from a combination of first-principles calculations and semiclassical Boltzmann transport theory. For electronic part, the SOC is included to attain reliable power factor and electronic thermal conductivity, which has been proved be very important for electron transport in many thermoelectric materials 9,10,[23][24][25][26][27][28] . It is found that SOC can produce observable influence on power factor in spite of little SOC effect on electronic structures, and the SOC not only can reduce power factor but it also can enhance one.…”

Section: Introductionmentioning

confidence: 99%

Thermoelectric properties of orthorhombic group IV–VI monolayers from the first-principles calculations

Guo

Wang

2017

Journal of Applied Physics

100

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Two-dimensional (2D) materials may have potential applications in thermoelectric devices. In this work, we systematically investigate the thermoelectric properties of orthorhombic group IV-VI monolayers AB (A=Ge and Sn; B=S and Se) by the first-principles calculations and semiclassical Boltzmann transport theory. The spin-orbit coupling (SOC) is included to investigate their electronic transport, which produces observable effects on power factor, especially for n-type doping. According to calculated ZT , the four monolayers exhibit diverse anisotropic thermoelectric properties, although they have similar hinge-like crystal structure. The GeS along zigzag and armchair directions shows the strongest anisotropy, while SnS and SnSe show mostly isotropic efficiency of thermoelectric conversion, which can be understood by the strength of anisotropy of their respective power factor, electronic and lattice thermal conductivities. Calculated results show that ZT for different carriers of n-and p-type has little difference for GeS, SnS and SnSe. It is found that GeSe, SnS and SnSe show better thermoelectric performance compared to GeS in n-type doping, and SnS and SnSe exhibit higher efficiency of thermoelectric conversion in p-type doping. Compared to a lot of 2D materials, orthorhombic group IV-VI monolayers AB (A=Ge and Sn; B=S and Se) may possess better thermoelectric performance due to higher power factor and lower thermal conductivity. Our work would be beneficial to further experimental study.

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“…Generally, organic chromophores with electron donor (D)-p conjugate bridge-acceptor (A) molecular structure normally exhibit stronger charge transfer ability, thus the high performance electro-optic (E-O) devices can be fabricated by blending or grafting D-p-A type chromophores into host polymers, followed by spinning coating and electron poling process [4,5]. However, the conventional D-p-A chromophores show strong aggregation tendency during the polymer film fabrication, which would deteriorate the macroscopic properties of obtained E-O devices.…”

Section: Introductionmentioning

confidence: 99%

Effect of auxiliary electron-donating group on the microscopic nonlinear optical properties of vinyl and azobenzene based chromophores

Tang

Jia

Tang

et al. 2016

J Mater Sci: Mater Electron

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A series of organic nonlinear optical chromophores containing different auxiliary electron-donating groups (alkoxy, benzyloxy and alkyl) and p-conjugated bridges (vinyl and azobenzene) have been synthesized and systematically characterized using UV-Vis spectroscopy, density functional theory calculation and thermogravimetric analysis. The microscopic molecular hyperpolarizability was obtained via the simple solvatochromism method, where the synthesized chromophores were dissolved in several solvents with different refractive index for absorption spectra measurement. It was found that the introduction of auxiliary groups obviously improved the microscopic molecular hyperpolarizability of all the synthesized chromophores, especially for the benzyloxy modified azobenzene based chromophore, up to sevenfold enhancement of molecular hyperpolarizability as well as good visible light transmittance and thermal stability up to 247°C were obtained, which should be mainly attributed to the enhanced charge transfer enabled by the benzyloxy modification that is confirmed by the electron density distribution in the highest occupied molecular orbital and lowest unoccupied molecular orbital.

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Synthesis of novel D–Pi–A chromophore with two reactive groups in the middle section

Cited by 17 publications

References 24 publications

Biaxial strain tuned electronic structures and power factor in Janus transition metal dichalchogenide monolayers

Biaxial strain tuned electronic structures and power factor in Janus transition metal dichalchogenide monolayers

Thermoelectric properties of orthorhombic group IV–VI monolayers from the first-principles calculations

Effect of auxiliary electron-donating group on the microscopic nonlinear optical properties of vinyl and azobenzene based chromophores

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