Structural and electronic properties of MX3 (M = Ti, Zr and Hf; X = S, Se, Te) from first principles calculations

Abdulsalam, Mahmud; Joubert, Daniel P.

doi:10.1140/epjb/e2015-60005-x

Cited by 38 publications

(33 citation statements)

References 59 publications

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“…a metallic state resulting from a large contribution of the Te p -bands at the Fermi level16. These characteristics are supported by later density of states (DOS) calculations2021. ZrTe 3 exhibits a multi-component Fermi surface with contributions from the Te forming quasi 1D electronic sheets at the boundary of the Brillion zone and from the Zr a 3D-hole character sheet around the Г point.…”

Section: Resultsmentioning

confidence: 71%

“…we found that the successful synthesis of HfTe 3 1819 was irreproducible. Therefore, although theoretical band structure calculations have predicted HfTe 3 to be metallic162021 there is currently no experimental confirmation. As far as the authors are aware, the available experimental data for HfTe 3 include the original structural characterization18, and the determination of its basic magnetic properties (temperature-independent diamagnetism)19.…”

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confidence: 99%

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Coexistence of superconductivity and charge-density wave in the quasi-one-dimensional material HfTe3

Denholme

Yukawa

Tsumura

et al. 2017

Sci Rep

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We present the first experimental evidence for metallicity, superconductivity (SC) and the co-existence of charge density waves (CDW) in the quasi-one-dimensional material HfTe3. The existence of such phenomena is a typical characteristic of the transition metal chalcogenides however, without the application of hydrostatic pressure/chemical doping, it is rare for a material to exhibit the co-existence of both states. Materials such as HfTe3 can therefore provide us with a unique insight into the relationship between these multiple ordered states. By improving on the original synthesis conditions, we have successfully synthesised single phase HfTe3 and confirmed the resultant structure by performing Rietveld refinement. Using low temperature resistivity measurements, we provide the first experimental evidence of SC at ~1.4 K as well as a resistive anomaly indicative of a CDW formation at ~82 K. By the application of hydrostatic-pressure, the resistivity anomaly shifts to higher temperature. The results show that HfTe3 is a promising new material to help study the relationship between SC and CDW.

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Section: Resultsmentioning

confidence: 71%

mentioning

confidence: 99%

Coexistence of superconductivity and charge-density wave in the quasi-one-dimensional material HfTe3

Denholme

Yukawa

Tsumura

et al. 2017

Sci Rep

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“…Their layered character makes them materials with promising application in rechargeable battery cathodes (). In this family of compounds HfS 3 , HfSe 3 , ZrS 3 , ZrSe 3 , and TiS 3 are semiconductors with band gaps within the range of infra red or visible spectrum, making them potential materials for third‐generation solar cells .…”

Section: Introductionmentioning

confidence: 99%

“…Their weak interlayer bonding allows the insertion of foreign material between the layers to form intercalated compounds [24], making them potential materials for use in rechargeable battery cathodes and as lubricants. HfS 3 , HfSe 3 , HfTe 3 , ZrS 3 , ZrTe 3 , ZrSe 3 , TiS 3 , TiSe 3 , and TiTe 3 are isostructural compounds [25][26][27][28][29][30]. They crystallize in the monoclinic structure of space group P2 1 /m with Z = 2.…”

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confidence: 99%

Electronic and optical properties of MX₃ (M = Ti, Zr and Hf; X = S, Se) structures: A first principles insight

Abdulsalam

Joubert

2016

Physica Status Solidi (b)

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Abstractauthoren Abstractauthoren The electronic and optical properties of semiconducting TiS3, HfS3, HfSe3, ZrS3, and ZrSe3 with structure P21/m have been investigated for the first time at the G0W0 and BSE level of approximations, respectively. The structures were relaxed using PBE with the inclusion of van der Waal's correction terms to account for long‐range dispersion forces, which is a necessary ingredient in predicting an accurate description of structural properties of layered systems. In order to predict reasonable estimates of the electronic properties, MBJ, HSE06, and G0W0 were used to calculate the fundamental band gaps of the structures and the Bethe–Salpeter equation (BSE) was solved to obtain an accurate description of the optical properties of the compounds. It is found that the compounds have G0W0 band gaps between 0.58 to 2.17 eV. Their optical absorption spectra revealed that they start to absorb light in the range of 0.9–1.63 eV making them potential materials for third‐generation solar photovoltaic applications and possible photo‐catalysis applications.

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“…1 Introduction Layered transition metal chalcogenides (TMCs) posses unique optical, electronic, and mechanical properties [1][2][3][4][5]. In their bulk form, covalently bound transition metal (M) and chalcogene (X) atoms form X-M-X layers which are hold together by weak van der Waals forces [1,6,7], which makes them a rich source of a two-dimensional materials [8,9]. It has been predicted by theory and shown by experiment, that two-dimensional materials have potential applications in photo-catalysis for water splitting [10][11][12].…”

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confidence: 99%

Optical spectrum and excitons in bulk and monolayer MX₂ (M=Zr, Hf; X=S, Se)

Abdulsalam

Joubert

2015

Phys. Status Solidi B

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Abstractauthoren We present first principles calculations of the electronic and optical properties of bulk and monolayer structures for four transition metal chalcogenides, MX2 false(M=Zr and Hf; X=S, Se), using a post density functional many‐body perturbation GW approximation in conjunction with the Bethe–Selpeter approximation (GW‐BSE). Optical absorption spectra predict the presence of a strongly bound exciton that lies below the direct band gap in two bulk (HfS2 and ZrSe2) and in all the monolayer structures. The binding energy of the excitons are predicted to lie between 0.11 and 0.96 eV.

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Structural and electronic properties of MX3 (M = Ti, Zr and Hf; X = S, Se, Te) from first principles calculations

Cited by 38 publications

References 59 publications

Coexistence of superconductivity and charge-density wave in the quasi-one-dimensional material HfTe3

Coexistence of superconductivity and charge-density wave in the quasi-one-dimensional material HfTe3

Electronic and optical properties of MX₃ (M = Ti, Zr and Hf; X = S, Se) structures: A first principles insight

Optical spectrum and excitons in bulk and monolayer MX₂ (M=Zr, Hf; X=S, Se)

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Structural and electronic properties of MX3 (M = Ti, Zr and Hf; X = S, Se, Te) from first principles calculations

Cited by 38 publications

References 59 publications

Coexistence of superconductivity and charge-density wave in the quasi-one-dimensional material HfTe3

Coexistence of superconductivity and charge-density wave in the quasi-one-dimensional material HfTe3

Electronic and optical properties of MX3 (M = Ti, Zr and Hf; X = S, Se) structures: A first principles insight

Optical spectrum and excitons in bulk and monolayer MX2 (M=Zr, Hf; X=S, Se)

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Electronic and optical properties of MX₃ (M = Ti, Zr and Hf; X = S, Se) structures: A first principles insight

Optical spectrum and excitons in bulk and monolayer MX₂ (M=Zr, Hf; X=S, Se)