Structural, optical and magnetic properties of SnS2 nanoparticles and photo response characteristics of p-Si/n-SnS2 heterojunction diode

Joseph, Anju; Aravind, Arun; Aneesh, P. M.

doi:10.1016/j.apsusc.2020.146977

Cited by 41 publications

(23 citation statements)

References 52 publications

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“…Therefore, all materials were modeled as nonmagnetic, which could lead to errors in predicted band gap values for materials that do show magnetic ordering other than ferromagnetic. In fact, some of the materials are known to be antiferromagnetic (V 2 O 5 ) or ferromagnetic (SnO 2 , SnS 2 ) in their defective forms [111][112][113], but the primary focus of this work is to investigate the pristine bulk phase.…”

Section: Technical Detailsmentioning

confidence: 99%

Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps

et al. 2021

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Accurate computational predictions of band gaps are of practical importance to the modeling and development of semiconductor technologies, such as (opto)electronic devices and photoelectrochemical cells. Among available electronic-structure methods, density-functional theory (DFT) with the Hubbard U correction (DFT+U) applied to band edge states is a computationally tractable approach to improve the accuracy of band gap predictions beyond that of DFT calculations based on (semi)local functionals. At variance with DFT approximations, which are not intended to describe optical band gaps and other excited-state properties, DFT+U can be interpreted as an approximate spectral-potential method when U is determined by imposing the piecewise linearity of the total energy with respect to electronic occupations in the Hubbard manifold (thus removing self-interaction errors in this subspace), thereby providing a (heuristic) justification for using DFT+U to predict band gaps. However, it is still frequent in the literature to determine the Hubbard U parameters semiempirically by tuning their values to reproduce experimental band gaps, which ultimately alters the description of other total-energy characteristics. Here, we present an extensive assessment of DFT+U band gaps computed using self-consistent ab initioU parameters obtained from density-functional perturbation theory to impose the aforementioned piecewise linearity of the total energy. The study is carried out on 20 compounds containing transition-metal or p-block (group III-IV) elements, including oxides, nitrides, sulfides, oxynitrides, and oxysulfides. By comparing DFT+U results obtained using nonorthogonalized and orthogonalized atomic orbitals as Hubbard projectors, we find that the predicted band gaps are extremely sensitive to the type of projector functions and that the orthogonalized projectors give the most accurate band gaps, in satisfactory agreement with experimental data. This work demonstrates that DFT+U may serve as a useful method for high-throughput workflows that require reliable band gap predictions at moderate computational cost.

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Section: Technical Detailsmentioning

confidence: 99%

Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps

et al. 2021

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“…54,55 In addition, these above-mentioned characteristic IR adsorption signals of g-C 3 N 4 are also evidently observed for all the composites except for SS-1CN, which only contains the low content of g-C 3 N 4 (Figure S2). For the SnS 2 component, as observed in the inset of Figure 1C, the typical absorption peaks at 652, 591, and 552 cm À1 presenting for the Sn-S, and S-S vibrations 56,57 could be overlapped by the broad absorption around 590 cm À1 of the N-H motion in g-C 3 N 4 . Noticeably, as shown in Figure S2, an enlarged image of the FTIR spectra in wavenumber range of 1000 to 1800 cm À1 range, there are a redshift of the C=N peaks and a blue shift of the C-N and C-NH-C peaks.…”

Section: Resultsmentioning

confidence: 73%

One‐pot synthesis of SnS ₂ Nanosheets supported on g‐C ₃ N ₄ as high capacity and stable cycling anode for sodium‐ion batteries

Huu

Nguyen

et al. 2021

Intl J of Energy Research

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Despite being established as the most popular commercial energy storage system (ESS), lithium-ion batteries (LIBs) are still facing practical issues due to their high cost and limited availability of the lithium source. Sodium-ion batteries (SIBs), which have economic and environmental costs, but on-par performance compared to LIBs, are now being considered as the next-generation ESS. Herein, we report a facile and mass-scalable synthesis of SnS 2 nanosheets grafting on porous g-C 3 N 4 via direct solid-state reaction from tin (IV) acetate

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“…Figure 1 a schematically illustrates the crystal structure of 1T-SnS 2 or SnSe 2 viewed along c - axis and the a -axis. This crystal configuration is the most common atoms’ arrangement for SnS 2 and SnSe 2 , where layers stack directly above one another [ 43 , 44 ]. Optical microscopy photographs in Figure 1 b,f show the uniform substrate’s coverage of synthesized SnS 2 and SnSe 2 films.…”

Section: Resultsmentioning

confidence: 99%

Broadband Optical Constants and Nonlinear Properties of SnS2 and SnSe2

et al. 2021

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SnS2 and SnSe2 have recently been shown to have a wide range of applications in photonic and optoelectronic devices. However, because of incomplete knowledge about their optical characteristics, the use of SnS2 and SnSe2 in optical engineering remains challenging. Here, we addressed this problem by establishing SnS2 and SnSe2 linear and nonlinear optical properties in the broad (300–3300 nm) spectral range. Coupled with the first-principle calculations, our experimental study unveiled the full dielectric tensor of SnS2 and SnSe2. Furthermore, we established that SnS2 is a promising material for visible high refractive index nanophotonics. Meanwhile, SnSe2 demonstrates a stronger nonlinear response compared with SnS2. Our results create a solid ground for current and next-generation SnS2- and SnSe2-based devices.

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Structural, optical and magnetic properties of SnS2 nanoparticles and photo response characteristics of p-Si/n-SnS2 heterojunction diode

Cited by 41 publications

References 52 publications

Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps

Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps

One‐pot synthesis of SnS ₂ Nanosheets supported on g‐C ₃ N ₄ as high capacity and stable cycling anode for sodium‐ion batteries

Broadband Optical Constants and Nonlinear Properties of SnS2 and SnSe2

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Structural, optical and magnetic properties of SnS2 nanoparticles and photo response characteristics of p-Si/n-SnS2 heterojunction diode

Cited by 41 publications

References 52 publications

Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps

Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps

One‐pot synthesis of SnS 2 Nanosheets supported on g‐C 3 N 4 as high capacity and stable cycling anode for sodium‐ion batteries

Broadband Optical Constants and Nonlinear Properties of SnS2 and SnSe2

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Product

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One‐pot synthesis of SnS ₂ Nanosheets supported on g‐C ₃ N ₄ as high capacity and stable cycling anode for sodium‐ion batteries