Electronic structure of the misfit-layer compound (SnS<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mo>)</mml:mo></mml:mrow><mml:mrow><mml:mn>1.17</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math><mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">NbS</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>deduced from band-str

Fang, Chun; Ettema, A.R.H.F.; Haas, C.; Wiegers, G.A.; Leuken, H. van; Groot, R.A. de

doi:10.1103/physrevb.52.2336

Cited by 57 publications

(44 citation statements)

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“…Using the bond valence method we find that the interlayer interactions in (SnS) 1.20 TiS 2 are much stronger than in α-and β-SnS. The stability of the misfit layer compound (SnS) 1.20 TiS 2 is mainly due to covalent bonding between Sn atoms and S atoms of the TiS 2 subsystem, as in the case of (SnS) 1.17 NbS 2 [11]. The contribution of electrostatic interactions, as a result of charge transfer, is much smaller.…”

Section: Discussionmentioning

confidence: 96%

“…(2) 2i (0.2500, 0.5000, 0.0000) 1.2897 Hypothetical SnS is a semiconductor with a band gap of 1.05 eV; the total and partial densities of states (DOSs) are shown in figure 4. For a detailed discussion of band structure and chemical bonding in SnS we refer to [11] and [14].…”

Section: The Band Structures Of the Two Components Tis 2 And Snsmentioning

confidence: 99%

“…So far only the electronic structure of the related commensurate compound (SnS) 1.20 NbS 2 , in which the SnS subsystem had to be compressed by about 2.5%, has been calculated [11]. In this work we present a study of the electronic structure of the misfit compound (SnS) 1.20 TiS 2 using ab initio band structure calculations and photoelectron spectra.…”

Section: Introductionmentioning

confidence: 99%

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Electronic structure of the misfit layer compound : band structure calculations and photoelectron spectra

Fang

Groot

Wiegers

et al. 1996

J. Phys.: Condens. Matter

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IMPORTANT NOTE: You are advised to consult the publisher's version (publisher's PDF) if you wish to cite from it. Please check the document version below. Document VersionPublisher's PDF, also known as Version of record Publication date: 1996Link to publication in University of Groningen/UMCG research database Citation for published version (APA): Fang, C. M., Groot, R. A. D., Wiegers, G. A., & Haas, C. (1996). Electronic structure of the misfit layer compound (SnS)1.20TiS2: band structure calculations and photoelectron spectra. Journal of Physics%3A Condensed Matter, 8(11). DOI: 10.1088/0953-8984/8/11/011 Copyright Other than for strictly personal use, it is not permitted to download or to forward/distribute the text or part of it without the consent of the author(s) and/or copyright holder(s), unless the work is under an open content license (like Creative Commons).Take-down policy If you believe that this document breaches copyright please contact us providing details, and we will remove access to the work immediately and investigate your claim. Abstract. In order to understand the electronic structure of the incommensurate misfit layer compound (SnS) 1.20 TiS 2 we carried out an ab initio band structure calculation in the supercell approximation. The band structure is compared with that of the components 1T-TiS 2 and hypothetical SnS with a similar structure as in (SnS) 1.20 TiS 2 . The calculations show that the electronic structure is approximately a superposition of the electronic structures of the two components TiS 2 and SnS, with a small charge transfer from the SnS layer to the TiS 2 layer. The interlayer bonding between SnS and TiS 2 is dominated by covalent interactions. X-ray and ultraviolet photoelectron spectra of the valence bands are in good agreement with the band structure calculation.

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Section: Discussionmentioning

confidence: 96%

Section: The Band Structures Of the Two Components Tis 2 And Snsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Electronic structure of the misfit layer compound : band structure calculations and photoelectron spectra

Fang

Groot

Wiegers

et al. 1996

J. Phys.: Condens. Matter

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“…4 and 6. Resuits will be compared with calculations of 2H-NbS2 [5] and 2H-TaS2 [30] using the same methods as for the Sn and Pb intercalates; a review of band structure calculations of 2H-NbS2 and 2H-TaS2 was given by Doni and Girlanda [31 ].…”

Section: Electronic Structure Of Snl/3nbs2 and Pbl /3 Tas2mentioning

confidence: 99%

“…Band structures have been calculated using the localized spherical wave (LSW) and augmented spherical wave (ASW) methods for the Sn and Pb compounds, respectively. The knowledge of the structures, chemical bonding (charge transfer) and electronic structure would be helpful to understand the stability, chemical bonding and physical properties of the misfit layer compounds containing Pb and Sn, such as (SnS)I.17NbS2 [5].…”

Section: Introductionmentioning

confidence: 99%

Crystal structure and band structure calculations of and

Fang

Wiegers

Meetsma

et al. 1996

Physica B: Condensed Matter

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Crystal structure and band structure calculations of Pb1/3TaS2 and Sn1/3NbS2 Link to publication in University of Groningen/UMCG research database Citation for published version (APA): Fang, C. M., Wiegers, G. A., Meetsma, A., de Groot, R. A., & Haas, C. (1996). Crystal structure and band structure calculations of Pb1/3TaS2 and Sn1/3NbS2. Physica B, 226(4), 259 -267. DOI: 10.1016/0921-4526(96)00271-2 Copyright Other than for strictly personal use, it is not permitted to download or to forward/distribute the text or part of it without the consent of the author(s) and/or copyright holder(s), unless the work is under an open content license (like Creative Commons).Take-down policy If you believe that this document breaches copyright please contact us providing details, and we will remove access to the work immediately and investigate your claim.Downloaded from the University of Groningen/UMCG research database (Pure): http://www.rug.nl/research/portal. For technical reasons the number of authors shown on this cover page is limited to 10 maximum. AbstractThe crystal structures of Pb~/3TaS2 and Sn~/3NbS2 were determined using single-crystal X-ray diffraction. The space group is P6322 and the unit cell dimensions are: a = 5.759(1 ), c = 14.813(1)A and a = 5.778(1), c = 14.394(1 )/~, for the Pb and Sn compounds, respectively. The post-transition metal atoms occupy one-third of the trigonal-antiprismatic holes between sandwiches NbS2 and TaS2. The Nb and Ta atoms are in trigonal-prismatic coordination by sulfur atoms. The stacking of sandwiches is the same as in 2H disulfides. The arrangement of the post-transition metal atoms is different for the two compounds. A bond valence calculation showed Sn and Pb to be divalent.Ab initio band structure calculations were performed for Snl/3NbS2 using the localized spherical wave method, and for Pbl/3TaS2 with the augmented spherical wave method with spin-orbital interactions included. The calculations show that the rigid band model is approximately valid for the electronic structures; the main difference with those of 2H-NbS2 and 2H-TaS2 being the presence of Sn 5s and 5p (Pb 6s and 6p) bands and a larger S 3p/Nb(Ta) 4d (5d) gap in the intercalates (l.0eV for Snl/3NbS2, 1.3 eV for Pbl/3TaS2). The Sn 5s (Pb 6s) bands are at the bottom (bonding) and top (antibonding) of the valence bands which range from about -7 to about 0 eV. The conduction bands are composed of Nb 4d:2 or Ta 5d~2 orbitals hybridized with S 3p. These bands are filled to about 0.3 holes per Nb (Ta), corresponding to a donation of two electrons per Sn (Pb). I. IntroductionDiSalvo et al. [1] were the first to study the compounds MxTaS2 with M a post-transition element (Ga, In, Ge, Sn, Pb); they used X-ray powder methods for characterization. Eppinga and Wiegers [2] synthesized, besides the compounds already found by DiSalvo et al.

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Designing Thermoelectric Materials Using 2DLayers

Bauers

Johnson

2017

Handbook of Solid State Chemistry

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Research efforts over the past few decades have resulted in significant progress in the discovery of new thermoelectric materials. This includes advances in traditional bulk compounds and the introduction of new paradigms to the field, such as composite compounds, correlated electron systems, and low‐dimensional materials. Several of these results are presented, with a particular emphasis on composite structures comprised of 2D building blocks.

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Electronic structure of the misfit-layer compound (SnS)1.17NbS2deduced from band-str

Cited by 57 publications

References 24 publications

Electronic structure of the misfit layer compound : band structure calculations and photoelectron spectra

Electronic structure of the misfit layer compound : band structure calculations and photoelectron spectra

Crystal structure and band structure calculations of and

Designing Thermoelectric Materials Using 2DLayers

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