First-principles study of the thermodynamic and vibrational properties of 
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 under pressure

Sheremetyeva, Natalya; Tristant, Damien; Yoshimura, Anthony; Gray, Jason M.; Liang, Liangbo; Meunier, Vincent

doi:10.1103/physrevb.100.214101

Cited by 9 publications

(25 citation statements)

References 75 publications

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“…The last feature investigated here is the presence of splitting in the midgap states of c3s Re:MoS 2 in figure 4(s). This arises because bulk ReS 2 is most stable in the distorted 1T phase, which has much less symmetry than the host MoS 2 [49,50]. Figure S5 in the SI shows that the bond angles subtended by the Re atom are distorted in the simulated structures containing c3s doped structures.…”

Section: Resultsmentioning

confidence: 99%

Substitutional transition metal doping in MoS₂: a first-principles study

2020

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Single-layer MoS 2 is a direct-gap semiconductor whose band edges character is dominated by the d-orbitals of the Mo atoms. It follows that substitutional doping of the Mo atoms has a significant impact on the material's electronic properties, namely the size of the band gap and the position of the Fermi level. Here, density functional theory is used along with the G 0 W 0 method to examine the effects of substituting Mo with four different transition metal dopants: Nb, Tc, Ta, and Re. Nb and Ta possess one less valence electron than Mo does and are therefore p-type dopants, while Re and Tc are n-type dopants, having one more valence electron than Mo has. Four types of substitutional structures are considered for each dopant species: isolated atoms, lines, three-atom clusters centered on a S atom (c3s), and three-atom clusters centered on a hole (c3h). The c3h structure is found to be the most stable configuration for all dopant species. However, electronic structure calculations reveal that isolated dopants are preferable for efficient n-or p-type performance. Lastly, it is shown that photoluminescence measurements can provide valuable insight into the atomic structure of the doped material. Understanding these properties of substitutionally-doped MoS 2 can allow for its successful implementation into cutting-edge solid state devices.

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Section: Resultsmentioning

confidence: 99%

Substitutional transition metal doping in MoS₂: a first-principles study

2020

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“…However, it is worth noting that the previous Raman-scattering studies only considered high-frequency modes related to intralayer vibrations rather than low-frequency interlayer modes, which should be more sensitive to the layer stacking configuration. A recent first-principles study found that calculated differences between Raman frequencies and pressure coefficients in both phases should be very similar [28]. Hence, alternative techniques such as infrared spectroscopy or inelastic X-ray and neutron scattering have been proposed to better resolve the transition pressure.…”

Section: Introductionmentioning

confidence: 99%

Structural and High-Pressure Properties of Rheniite (ReS2) and (Re,Mo)S2

et al. 2021

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Rhenium disulfide (ReS2), known in nature as the mineral rheniite, is a very interesting compound owing to its remarkable fundamental properties and great potential to develop novel device applications. Here we perform density functional theory (DFT) calculations to investigate the structural properties and compression behavior of this compound and also of the (Re,Mo)S2 solid solution as a function of Re/Mo content. Our theoretical analysis is complemented with high-pressure X-ray diffraction (XRD) measurements, which have allowed us to reevaluate the phase transition pressure and equation of state of 1T-ReS2. We have observed the 1T-to-1T’ phase transition at pressures as low as ~2 GPa, and we have obtained an experimental bulk modulus, B0, equal to 46(2) GPa. This value is in good agreement with PBE+D3 calculations, thus confirming the ability of this functional to model the compression behavior of layered transition metal dichalcogenides, provided that van der Waals corrections are taken into account. Our experimental data and analysis confirm the important role played by van der Waals effects in the high-pressure properties of 1T-ReS2.

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“…In ReS 2 , this force is reported to be very small, less than 8% with respect to that of MoS 2 , and is caused by the Peierls distortion of the low triclinic symmetry of ReS 2 . 7,[15][16][17][18][19] This weak coupling makes bulk ReS 2 exhibit monolayer behavior. 7,20 The effect of high pressures in the hexagonal phase of TMDs has been extensively studied.…”

Section: Introductionmentioning

confidence: 99%

“…25,26 Due to very weak van der Waals interlayer interaction in distorted 1T, ReS 2 application of high pressure can reduce the interlayer distances rapidly and, hence, can change material properties easily. 7,[17][18][19][20]27,28 A few high pressure XRD studies on powder samples show structural transition from the distorted 1T to 1T 0 phase in the pressure range of 7.7-11 GPa. 18,27,28 As these two phases differ by only layer stacking order, experimental distinction by Raman study is very difficult.…”

Section: Introductionmentioning

confidence: 99%

“…7,[17][18][19][20]27,28 A few high pressure XRD studies on powder samples show structural transition from the distorted 1T to 1T 0 phase in the pressure range of 7.7-11 GPa. 18,27,28 As these two phases differ by only layer stacking order, experimental distinction by Raman study is very difficult. 19 From the inflection points in the ratio of Raman mode intensities and change in the slope of Raman mode values with pressure in combination with first principles calculation, an intralayer transition followed by an interlayer transition in the range of 8-19.6 GPa is reported by Yan et al 17 A very recent first principle study by Sheremetyeva et al on ReS 2 under pressure reported two different slopes for pressure variation of Raman mode frequencies for 1T and 1T 0 phases, respectively.…”

Section: Introductionmentioning

confidence: 99%

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Pressure induced lattice expansion and phonon softening in layered ReS2

Saha

Ghosh

Mazumder

et al. 2020

Journal of Applied Physics

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We report high pressure x-ray diffraction and systematic Raman measurements on a ReS 2 sample, which is mechanically exfoliated from a single crystal. A few new Bragg peaks are observed to emerge above 6 GPa indicating a structural transition from distorted 1T to distorted 1T 0 in a triclinic structure. The same is corroborated by the appearance of new Raman modes in the same pressure range. Softening of the Raman modes corresponding to Re atom vibrations is observed in the distorted 1T 0 phase in the pressure range of 15-25 GPa. In the same pressure range, the anomalous change in the volume is found to be induced by the lattice expansion. The volume expansion is related to the sliding of layers leading to octahedral distortion and an increase in octahedral volume. The sample is found to be very incompressible above 25 GPa with respect to below 15 GPa data. The same is also reflected in the Raman mode shifts with pressure.

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First-principles study of the thermodynamic and vibrational properties of ReS2 under pressure

Cited by 9 publications

References 75 publications

Substitutional transition metal doping in MoS₂: a first-principles study

Substitutional transition metal doping in MoS₂: a first-principles study

Structural and High-Pressure Properties of Rheniite (ReS2) and (Re,Mo)S2

Pressure induced lattice expansion and phonon softening in layered ReS2

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First-principles study of the thermodynamic and vibrational properties of ReS2 under pressure

Cited by 9 publications

References 75 publications

Substitutional transition metal doping in MoS2: a first-principles study

Substitutional transition metal doping in MoS2: a first-principles study

Structural and High-Pressure Properties of Rheniite (ReS2) and (Re,Mo)S2

Pressure induced lattice expansion and phonon softening in layered ReS2

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Product

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Substitutional transition metal doping in MoS₂: a first-principles study

Substitutional transition metal doping in MoS₂: a first-principles study