Ab initio approach to the elastic, electronic, and optical properties of MoTe2 topological Weyl semimetal

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

doi:10.1016/j.jallcom.2020.154522

Cited by 47 publications

(31 citation statements)

References 53 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: 90%

“…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: 87%

“… Compound B a Ref TaP 927.03 927.03 475.4 1 0.51 This TaAs 722.73 722.73 44.23 1 0.60 This CaSn 3 133.31 – – 1 1 5 Theo. MoTe 2 223.96 483.62 69.87 – – 6 Theo. WTe 2 353.41 347.80 50.08 – – 7 Theo.…”

Section: Results and Analysismentioning

confidence: 99%

“…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

119

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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: 90%

Section: Discussionmentioning

confidence: 85%

Section: Discussionmentioning

confidence: 87%

Section: Results and Analysismentioning

confidence: 99%

Section: Discussionmentioning

confidence: 97%

See 3 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

119

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Emerging Weyl Semimetal States in Ternary TaP_xAs₁₋_x Alloys: Insights from Electronic and Topological Analysis

2023

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This study presents a thorough analysis of the electronic structures of the TaPxAs1−x series of compounds, which are of significant interest due to their potential as topological materials. Using a combination of first principles and Wannier‐based tight‐binding methods, this study investigates both the bulk and surface electronic structures of the compounds for varying compositions (x = 0, 0.25, 0.50, 0.75, 1), with a focus on their topological properties. By using chirality analysis, (111) surface electronic structure analysis, and surface Fermi arcs analysis, it is established that the TaPxAs1−x compounds exhibit topologically nontrivial behavior, characterized as Weyl semimetals (WSMs). The effect of spin–orbit coupling (SOC) on the topological properties of the compounds is further studied. In the absence of SOC, the compounds exhibit linearly dispersive fourfold degenerate points in the first Brillouin zone (FBZ) resembling Dirac semimetals. However, the introduction of SOC induces a phase transition to WSM states, with the number and position of Weyl points (WPs) varying depending on the composition of the alloy. For example, TaP has 12 WPs in the FBZ. The findings provide novel insights into the electronic properties of TaPxAs1−x compounds and their potential implications for the development of topological materials for various technological applications.

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High‐Performance Flexible Broadband Photoelectrochemical Photodetector Based on Molybdenum Telluride

Xu,

Wang,

et al. 2024

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Flexible broadband photodetectors are desired but challenging to be fabricated for next‐generation wearable intelligent optoelectronic devices. Considering the narrow bandgap and strong light absorption, molybdenum telluride (MoTe2) based photoelectrochemical photodetectors are successfully assembled by liquid phase exfoliation accompanied with the electrophoretic deposited method. This MoTe2‐based photodetector shows a broadband detection in ultraviolet–near‐infrared band, long‐term stability within 18000 s, and fast response in millisecond‐level (response time≈19 ms, recovery time≈26 ms). More importantly, even though the MoTe2 photodetector is bent and twisted at a high degree for several hundred times, it still shows excellent flexibility with stable on‐off switching characteristics. Additionally, this photodetector displays a good response for rotation angles in the range from 0° to 360°, and the extracted Iph maintain almost the same value approximately 0.97 µA cm−2, suggesting an omnidirectional detection capability. This work demonstrates the proposed flexible photoanode shows a great potential in future broadband omnidirectional detection systems.

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Ab initio approach to the elastic, electronic, and optical properties of MoTe2 topological Weyl semimetal

Cited by 47 publications

References 53 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)

Emerging Weyl Semimetal States in Ternary TaP_xAs₁₋_x Alloys: Insights from Electronic and Topological Analysis

High‐Performance Flexible Broadband Photoelectrochemical Photodetector Based on Molybdenum Telluride

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Ab initio approach to the elastic, electronic, and optical properties of MoTe2 topological Weyl semimetal

Cited by 47 publications

References 53 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)

Emerging Weyl Semimetal States in Ternary TaPxAs1−x Alloys: Insights from Electronic and Topological Analysis

High‐Performance Flexible Broadband Photoelectrochemical Photodetector Based on Molybdenum Telluride

Contact Info

Product

Resources

About

Emerging Weyl Semimetal States in Ternary TaP_xAs₁₋_x Alloys: Insights from Electronic and Topological Analysis