Elastic, electronic, bonding, and optical properties of WTe2 Weyl semimetal: A comparative investigation with MoTe2 from first principles

Rano, B. Rahman; Syed, Ishtiaque M.; Naqib, S. H.

doi:10.1016/j.rinp.2020.103639

Cited by 38 publications

(14 citation statements)

References 42 publications

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“…The calculated values of hardness of TaP and TaAs are 18.07GPa and 14.07 GPa, respectively. It is seen from Table 3 that compared to other well-known WSMs [5][6][7] , the elastic moduli of TaX are significantly larger.…”

Section: Results and Analysismentioning

confidence: 89%

“…It is important to note that we have not included SOC in our electronic band structure calculations. A number of previous studies on variety of topological WSMs and topological insulators [5][6][7]135 belonging to different crystal classes have demonstrated that, as far as the bulk physical properties described in this work are concerned, inclusion of SOC has only a minimal effect. None of the conclusions drawn from our investigation is affected significantly by the SOC.…”

Section: Discussionmentioning

confidence: 85%

“…TaP is significantly harder than TaAs but TaAs shows better machinability compared to TaP. It is instructive to note that the machinability indices of TaX (X = P, As) are comparable to widely mentioned MAX phase nanolaminates and other layered ternary and binary compounds including topological systems [5][6][7][125][126][127][128][129][130] . The high hardness of TaP is quite remarkable and exceeds that for many MAX phase compounds and related systems 120,[125][126][127][128][129][130][131][132][133][134] .…”

Section: Discussionmentioning

confidence: 88%

“…The optical constants spectra of both TaP and TaAs show close agreement with the underlying electronic band structure. The absorption coefficients of TaP and TaAs are very high in the ultraviolet region compared to other topological electronic systems [5][6][7] . The refractive indices of both the compounds are also very high in the infrared-visible region.…”

Section: Discussionmentioning

confidence: 97%

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An ab-initio study on structural, elastic, electronic, bonding, thermal, and optical properties of topological Weyl semimetal TaX (X = P, As)

Naher

Naqib

2021

Sci Rep

115

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In recent days, study of topological Weyl semimetals have become an active branch of physics and materials science because they led to realization of the Weyl fermions and exhibited protected Fermi arc surface states. Therefore, topological Weyl semimetals TaX (X = P, As) are important electronic systems to investigate both from the point of view of fundamental physics and potential applications. In this work, we have studied the structural, elastic, mechanical, electronic, bonding, acoustic, thermal and optical properties of TaX (X = P, As) in detail via first-principles method using the density functional theory. A comprehensive study of elastic constants and moduli shows that both TaP and TaAs possesses low to medium level of elastic anisotropy (depending on the measure), reasonably good machinability, mixed bonding characteristics with ionic and covalent contributions, brittle nature and relatively high Vickers hardness with a low Debye temperature and melting temperature. The minimum thermal conductivities and anisotropies of TaX (X = P, As) are calculated. Bond population analysis supports the bonding nature as predicted by the elastic parameters. The bulk electronic band structure calculations reveal clear semi-metallic features with quasi-linear energy dispersions in certain sections of the Brillouin zone near the Fermi level. A pseudogap in the electronic energy density of states at the Fermi level separating the bonding and the antibonding states indicates significant electronic stability of tetragonal TaX (X = P, As).The reflectivity spectra show almost non-selective behavior over a wide range of photon energy encompassing visible to mid-ultraviolet regions. High reflectivity over wide spectral range makes TaX suitable as reflecting coating. TaX (X = P, As) are very efficient absorber of ultraviolet radiation. Both the compounds are moderately optically anisotropic owing to the anisotropic nature of the electronic band structure. The refractive indices are very high in the infrared to visible range. All the energy dependent optical parameters show metallic features and are in complete accord with the underlying bulk electronic density of states calculations.

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Section: Results and Analysismentioning

confidence: 89%

Section: Discussionmentioning

confidence: 85%

Section: Discussionmentioning

confidence: 88%

Section: Discussionmentioning

confidence: 97%

See 2 more Smart Citations

An ab-initio study on structural, elastic, electronic, bonding, thermal, and optical properties of topological Weyl semimetal TaX (X = P, As)

Naher

Naqib

2021

Sci Rep

115

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“…Optical reflectivity measured on WTe 2 in the far infra-red (IR) and in the mid IR energy range was reported to point at charge compensation from electron and hole pockets at the Fermi level [72][73][74]. Theoretical calculations based on ab initio density functional theory have predicted anisotropic optical reflectivity in WTe 2 for an energy range 0.5 eV ≤ ω ≤ 3.5 eV as a function of the polarization [75]. Here, the experiments are carried out using a wide spectral range ultrafast pump-probe magneto-optical spectrometer at low-T/high-µ 0 H [76].…”

Section: Static Optical Reflectivitymentioning

confidence: 99%

Positive Magnetoresistance and Chiral Anomaly in Exfoliated Type-II Weyl Semimetal Td-WTe2

Adhikari

Faina

et al. 2021

Nanomaterials

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Layered van der Waals semimetallic Td-WTe2, exhibiting intriguing properties which include non-saturating extreme positive magnetoresistance (MR) and tunable chiral anomaly, has emerged as a model topological type-II Weyl semimetal system. Here, ∼45 nm thick mechanically exfoliated flakes of Td-WTe2 are studied via atomic force microscopy, Raman spectroscopy, low-T/high-μ0H magnetotransport measurements and optical reflectivity. The contribution of anisotropy of the Fermi liquid state to the origin of the large positive transverse MR⊥ and the signature of chiral anomaly of the type-II Weyl Fermions are reported. The samples are found to be stable in air and no oxidation or degradation of the electronic properties is observed. A transverse MR⊥∼1200 % and an average carrier mobility of 5000 cm2V−1s−1 at T=5K for an applied perpendicular field μ0H⊥=7T are established. The system follows a Fermi liquid model for T≤50K and the anisotropy of the Fermi surface is concluded to be at the origin of the observed positive MR. Optical reflectivity measurements confirm the anisotropy of the electronic behaviour. The relative orientation of the crystal axes and of the applied electric and magnetic fields is proven to determine the observed chiral anomaly in the in-plane magnetotransport. The observed chiral anomaly in the WTe2 flakes is found to persist up to T=120K, a temperature at least four times higher than the ones reported to date.

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Advances in two‐dimensional molybdenum ditelluride (MoTe₂): A comprehensive review of properties, preparation methods, and applications

Shinde,

Hussain,

Moretti

et al. 2024

SusMat

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In the past decade, molybdenum ditelluride (MoTe2) has received significant attention from the scientific community due to its structural features and unique properties originate from them. In the current review, the properties, various preparation approaches, and versatile applications of MoTe2 are presented. The review provides a brief update on the state of our fundamental understanding of MoTe2 material and also discusses the issues that need to be resolved. To introduce MoTe2, we briefly summarize its structural, optoelectronic, magnetic, and mechanical properties in the beginning. Then, different preparation methods of MoTe2, such as exfoliation, laser treatment, deposition, hydrothermal, microwave, and molecular beam epitaxy, are included. The excellent electrical conductivity, strong optical activity, tunable bandgap, high sensitivity, and impressive stability make it an ideal contender for different applications, including energy storage, catalysis, sensors, solar cells, photodetectors, and transistors. The performance of MoTe2 in these applications is systematically introduced along with mechanistic insights. At the end of the article, the challenges and possible future directions are highlighted to further modify MoTe2 material for the numerous functionalities. Therefore, the availability of different phases and layer structures implies a potential for MoTe2 to lead an era of two‐dimensional materials that began from the exfoliation of graphene.

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Elastic, electronic, bonding, and optical properties of WTe2 Weyl semimetal: A comparative investigation with MoTe2 from first principles

Cited by 38 publications

References 42 publications

An ab-initio study on structural, elastic, electronic, bonding, thermal, and optical properties of topological Weyl semimetal TaX (X = P, As)

An ab-initio study on structural, elastic, electronic, bonding, thermal, and optical properties of topological Weyl semimetal TaX (X = P, As)

Positive Magnetoresistance and Chiral Anomaly in Exfoliated Type-II Weyl Semimetal Td-WTe2

Advances in two‐dimensional molybdenum ditelluride (MoTe₂): A comprehensive review of properties, preparation methods, and applications

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Elastic, electronic, bonding, and optical properties of WTe2 Weyl semimetal: A comparative investigation with MoTe2 from first principles

Cited by 38 publications

References 42 publications

An ab-initio study on structural, elastic, electronic, bonding, thermal, and optical properties of topological Weyl semimetal TaX (X = P, As)

An ab-initio study on structural, elastic, electronic, bonding, thermal, and optical properties of topological Weyl semimetal TaX (X = P, As)

Positive Magnetoresistance and Chiral Anomaly in Exfoliated Type-II Weyl Semimetal Td-WTe2

Advances in two‐dimensional molybdenum ditelluride (MoTe2): A comprehensive review of properties, preparation methods, and applications

Contact Info

Product

Resources

About

Advances in two‐dimensional molybdenum ditelluride (MoTe₂): A comprehensive review of properties, preparation methods, and applications