Study of the hydrostatic pressure on orthorhombic IV–VI compounds including many-body effects

Makinistian, Leonardo; Albanesi, E. A.

doi:10.1016/j.commatsci.2011.05.002

Cited by 43 publications

(46 citation statements)

References 70 publications

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“…Therefore we compare our calculated values with the available experimental data, primarily obtained from optical absorption measurements. It should be noted that these measurements may include electron- 9,20 which is in good agreement with some of the earliest experimental band gap estimates at finite temperatures, but compares less favorably when the band gap is extrapolated to zero temperature where the theoretical results are valid. The cause of the 0.21 eV discrepancy between the present results and the prior theory results is unclear, but different GW methodologies and/or differing levels of convergence could easily account for such differences.…”

Section: B Gw Calculationssupporting

confidence: 76%

“…The GW calculation presented in Ref. 20 is the only other available theoretical value of the band gap with which we can compare our result. This calculation agrees much better with some of the room-temperature experimental values, but shows larger discrepancy with the value extrapolated to zero temperature.…”

Section: B Gw Calculationsmentioning

confidence: 90%

“…Additionally, the GW calculations of Ref. 20 was performed for a SnS structure that was theoretically determined and not taken from experiment. This choice will also lead to further differences in the results (see Table I).…”

Section: B Gw Calculationsmentioning

confidence: 99%

“…The calculation in Ref. 20 was also done at the theoretically determined structure, which will cause additional discrepancies in the comparison of our results beyond those from differing methodologies or levels of convergence.…”

Section: B Gw Calculationsmentioning

confidence: 99%

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Quasiparticle band structures and interface physics of SnS and GeS

Malone

Kaxiras

2013

Phys. Rev. B

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We perform first principles, density-functional-theory calculations of the electronic structure for the layered bulk materials SnS and GeS which are of interest for photovoltaic applications. Band gap corrections are computed within the GW approximation to the electron self-energy. The resulting quasiparticle gaps in both SnS and GeS are in excellent agreement with the majority of existing experimental measurements. In order to better understand the possible use of GeS layers as a carrier-confining barrier within a SnS-based photovoltaic device, we compute the band offsets for different orientations of a SnS/GeS heterojunction. We find the valence band offsets to be almost independent of interfacial direction while the conduction band offsets show a strong anisotropy as a result of the variation in the band gap caused by epitaxial strain along the different directions.

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Section: B Gw Calculationssupporting

confidence: 76%

Section: B Gw Calculationsmentioning

confidence: 90%

Section: B Gw Calculationsmentioning

confidence: 99%

Section: B Gw Calculationsmentioning

confidence: 99%

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Quasiparticle band structures and interface physics of SnS and GeS

Malone

Kaxiras

2013

Phys. Rev. B

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“…The variation of the band gap with grain size due to quantum confinement has the quantitative form. 16 …”

Section: Resultsmentioning

confidence: 99%

Influence of the Number of Layers and Crystallization Temperature on the Photocatalytic Activity of Tio2 / In2O3 Thin Films

Garcia¹,

Gurgel²,

Lovisa³

et al. 2017

MSEIJ

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The resin was prepared by the method of polymerization of complex, this method uses in situ polymerization, soluble metal polymerisation compounds are prepared with citric acid, and only AbstractThe TiO 2 /In 2 O 3 thin films were prepared by the spin coating method, varying their number of layers (4, 8 and 16 layers). The Method of polymerization of complex (CPM) was used to synthesize the precursor resins in order to produce thin films. The TiO 2 /In 2 O 3 films were heat-treated at 300°C, 500°C and 700°C and characterized by X-ray diffraction, scanning electron microscopy (FEG-SEM), atomic force microscopy (AFM), UV-vis spectrophotometer and photoluminescence (PL). It was found that the band gap energy of the as-prepared TiO 2 /In 2 O 3 composite thin films decrease as temperature increases. According to the UV-vis diffuse reflectance spectra, the TiO 2 /In 2 O 3 composite shows good visible-light absorption ability. The photoluminescent properties of the films were studied at room temperature using a wavelength of 350nm excitation. High photoluminescent intensity was observed for the films treated at 300°C heat, studied in different films. The photocatalytic activity of the composite TiO 2 /In 2 O 3 was evaluated by the photodecomposition of methylene blue dye in aqueous solution and showed that all the composite samples presented excellent photocatalytic performance even when recycled. This study shows that the coupling of TiO 2 with In 2 O 3 is an effective way to increase the TiO 2 absorption in the visible region for catalytic applications and that the temperature has a greater influence on the results than the number of layers.

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Electronic structures of SnS and SnS₂

Lippens

Khalifi

Womes

2016

Physica Status Solidi (b)

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The electronic structures of SnS and SnS2 have been investigated from first principles calculations to provide a full analysis of the valence and conduction bands. A good agreement with experimental X‐ray photoelectron spectroscopy (XPS), S Kβ X‐ray emission spectroscopy (XES) and X‐ray absorption spectroscopy (XAS) at S K, Sn L1 and Sn L3 edges is found and the main features of the spectra are analysed in terms of chemical bonding. In the case of XAS, we show that core‐hole effect is significant at the S K edge. The origin of the 119Sn Mössbauer parameters has been also investigated. The increase of the isomer shift from SnS2 to SnS is related to the increase of Sn 5s electron population and correlated to the decreasing intensity of the lowest energy peak of the XAS spectra at the Sn L3 edge. The values of the quadrupole splitting evaluated from the electric field gradients at the nucleus are explained from the Sn 5p electron anisotropy. Finally, the effects of interlayer interactions and intralayer local distortion are examined by considering different structural models.

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Study of the hydrostatic pressure on orthorhombic IV–VI compounds including many-body effects

Cited by 43 publications

References 70 publications

Quasiparticle band structures and interface physics of SnS and GeS

Quasiparticle band structures and interface physics of SnS and GeS

Influence of the Number of Layers and Crystallization Temperature on the Photocatalytic Activity of Tio2 / In2O3 Thin Films

Electronic structures of SnS and SnS₂

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Study of the hydrostatic pressure on orthorhombic IV–VI compounds including many-body effects

Cited by 43 publications

References 70 publications

Quasiparticle band structures and interface physics of SnS and GeS

Quasiparticle band structures and interface physics of SnS and GeS

Influence of the Number of Layers and Crystallization Temperature on the Photocatalytic Activity of Tio2 / In2O3 Thin Films

Electronic structures of SnS and SnS2

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Product

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Electronic structures of SnS and SnS₂