Electronic and optical properties of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mn>2</mml:mn><mml:mi>H</mml:mi><mml:mo>−</mml:mo><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">WSe</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>intercalated with copper

Reshak, A. H.; Auluck, S.

doi:10.1103/physrevb.68.195107

Cited by 39 publications

(23 citation statements)

References 22 publications

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“…The distinct spectra difference of bulk TiS 2 from its nanostructured counterpoints can be observed from Figure 6 a. The absorption of bulk TiS 2 or poorly crystalline TiS 2 NSs only shows a sharp peak at 570 nm, marked as "A" band, which comes from the interband transitions from chalcogen p states to Ti 3d states according to our DFT calculations and previous reports [29][30][31] However, for the single-crystal TiS 2 NSs, a new absorption peak at 1380 nm emerges, marked as "B", which has never been observed before. Meanwhile, B band is so strong that it distorts A band signifi cantly and results in a shoulder over the whole range of ≈600-1600 nm, perfectly covering the optical windows for both biological and communication applications.…”

Section: Characteristics Of Lsprs From Tis 2 Nanosheetsmentioning

confidence: 78%

Near‐Infrared Plasmonic 2D Semimetals for Applications in Communication and Biology

Zhu

Zou

et al. 2016

Adv Funct Materials

129

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Section: Characteristics Of Lsprs From Tis 2 Nanosheetsmentioning

confidence: 78%

Near‐Infrared Plasmonic 2D Semimetals for Applications in Communication and Biology

Zhu

Zou

et al. 2016

Adv Funct Materials

129

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“…These are and , the imaginary parts of the frequency dependent dielectric function. We have performed calculations of the frequency-dependent dielectric function using the expressions [31,32] …”

Section: A First Order Optical Susceptibilities and Birefringencementioning

confidence: 99%

Optical second harmonic generation in Yttrium Aluminum Borate single crystals (theoretical simulation and experiment)

2008

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Experimental measurements of the second order susceptibilities for the second harmonic generation are reported for YAl 3 (BO 3 ) 4 (YAB) single crystals for the two principal tensor components xyz and yyy. First principle's calculation of the linear and nonlinear optical susceptibilities for Yttrium Aluminum Borate YAl 3 (BO 3 ) 4 (YAB) crystal have been carried out within a framework of the full-potential linear augmented plane wave (FP-LAPW) method. Our calculations show a large anisotropy of the linear and nonlinear optical susceptibilities. The observed dependences of the second order susceptibilities for the static frequency limit and for the frequency may be a consequence of different contribution of electron-phonon interactions. The imaginary parts of the second order SHG susceptibility , , , and are evaluated. We find that the 2ω inter-band and intra-band contributions to the real and imaginary parts of show opposite signs. The calculated second order susceptibilities are in reasonable good agreement with the experimental measurements.

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“…While within a layer, the metals and chalcogens form strong ionic-covalent bonds, these layers are held together by weak van der Waals (vdW) interactions. Depending upon the composition, TMDs offer a wide range of functional materials such as metals [3], semimetals [4], semiconductors [5], insulators [6], and superconductors [7]. Among the TMDs, TiS 2 has been in focus of extensive research due to its potential applications as cathode materials for lithium-ion batteries [8][9][10][11].…”

mentioning

confidence: 99%

Strain-induced electronic phase transition and strong enhancement of thermopower ofTiS2

2014

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Using first principles density functional theory calculations, we show a semimetal to semiconducting electronic phase transition for bulk TiS2 by applying uniform biaxial tensile strain. This electronic phase transition is triggered by charge transfer from Ti to S, which eventually reduces the overlap between Ti-(d) and S-(p) orbitals. The electronic transport calculations show a large anisotropy in electrical conductivity and thermopower, which is due to the difference in the effective masses along the in-plane and out of plane directions. Strain induced opening of band gap together with changes in dispersion of bands lead to three-fold enhancement in thermopower for both p-and n-type TiS2. We further demonstrate that the uniform tensile strain, which enhances the thermoelectric performance, can be achieved by doping TiS2 with larger iso-electronic elements such as Zr or Hf at Ti sites. [7]. Among the TMDs, TiS 2 has been in focus of extensive research due to its potential applications as cathode materials for lithium-ion batteries [8][9][10][11]. Previous experimental studies [12] have reported that nearly stoichiometric TiS 2 shows a large power factor value of 37.1 µW/K 2 -cm at room temperature that is comparable with the best thermoelectric material Bi 2 Te 3 [13]. The large power factor originates from a sharp increase in the density of states just above the Fermi energy as well as the inter-valley scattering of charge carriers [12,14,15]. However, the semimetallic nature of TiS 2 gives rise to bipolar effects which are not desirable for thermoelectric applications [16].The electronic structure of TiS 2 is very unique and even a slight change can significantly influence thermoelectric properties. It has been shown that 0.04% Mg doping at Ti-site in TiS 2 causes a 1.6 times increase in thermopower at 300 K [17]. Recently, it has been discovered that the electronic structures of semiconducting TMDs (MX 2 (M = Mo, W; X=S, Se, Te)) are very sensitive to the applied pressure/strain, which causes an electronic phase transition from semiconductor to metal [18][19][20][21]. Also few layers and mono-layer TMDs show wide range of tunability in electronic and magnetic properties by application of strain [22][23][24][25][26]. Contrary to that, TiS 2 remains semimetallic up to a compressive hydrostatic pressure of 20 GPa [27]. So far there has been no studies on effect of uniform tensile strain on the electronic properties of TiS 2 . Here, we carry out a study of the electronic structure of TiS 2 as a function of applied uniform biaxial tensile strain (BTS). The material undergoes electronic phase transition from semimetal to a small band gap (< 0.15 eV) semiconductor. Most interestingly, the semiconducting strained TiS 2 exhibits nearly a four-fold enhancement in thermopower compared to the unstrained phases. We also explore the possibility of generating such a strain by doping with larger atoms at Ti sites. Iso-electronic Hf and Zr turn out to be the best dopants to generate the 2% tensile strain producing the same...

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Electronic and optical properties of2H−WSe2intercalated with copper

Cited by 39 publications

References 22 publications

Near‐Infrared Plasmonic 2D Semimetals for Applications in Communication and Biology

Near‐Infrared Plasmonic 2D Semimetals for Applications in Communication and Biology

Optical second harmonic generation in Yttrium Aluminum Borate single crystals (theoretical simulation and experiment)

Strain-induced electronic phase transition and strong enhancement of thermopower ofTiS2

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