Pressure induced structural and optical properties of cubic phase SnSe: An investigation for the infrared/mid-infrared optoelectronic devices

Rehman, Sajid Ur; Butt, Faheem K.; Tariq, Zeeshan; Hayat, Fateh; Gilani, Rabilah; Aleem, Fazal-e

doi:10.1016/j.jallcom.2016.10.120

Cited by 57 publications

(22 citation statements)

References 28 publications

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“…In parallel, multiple studies of potential applications have explored the use of this cubic phase of monochalcogenides in solar cells, [7] for thermoelectric conversion [8] and as a high performance near infrared photodetector for SnS [9,10] and for SnSe. [6] These studies demonstrate the breadth of potential applications and the usability of this novel cubic phase in cases where the large band gap semiconducting property and nanoscale structures are valuable advantages in next generation devices.…”

Section: Introductionmentioning

confidence: 87%

“…Materials modelling of the recently discovered cubic monochalcogenides, [1] also known as π-phase semiconductors, is a subject of extensive study worldwide in recent years. [2,3,4,5,6] The conventional stable phase for this group of materials is the layered orthorhombic structure with 8 atoms per unit cell with the space group Pnma, see Figure 1. Ever since the discovery of this novel cubic phase in tin monosulfide in 2015 by Rabkin et al [1] it has challenged our imagination to explore how and why such a low symmetry cubic phase consisting of 64 atoms in the unit cell is formed and what are its properties.…”

Section: Introductionmentioning

confidence: 99%

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Materials Modelling of π‐Phase Monochalcogenides

Segev

Argaman

Makov

2019

Israel Journal of Chemistry

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The π-phase monochalcogenides are a recently discovered new family of cubic semiconductors with band gaps in the infrared. Unusually, they consist of a lowsymmetry, non-centrosymmetric 64 atom simple cubic unit cell and thus may be expected to present exceptional physical properties. Furthermore, they have been obtained only in nanometric form, which raises questions concerning their thermodynamic stability. In a series of studies over the last three years, the authors and others have attempted to unravel the nature and properties of this family of materials through ab-initio materials modelling. An integrated overview of these works is presented here.

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Section: Introductionmentioning

confidence: 87%

Section: Introductionmentioning

confidence: 99%

Materials Modelling of π‐Phase Monochalcogenides

Segev

Argaman

Makov

2019

Israel Journal of Chemistry

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“…It is noticeable that π-SnSe exhibits a higher value of ZT (~1.0) at relatively low temperature (200 K) when compared to the orthorhombic SnSe[206]. Other computational calculations based on first-principles pseudopotential method showed that the bandgap of π-SnSe decreased from ~1.0 eV to ~0 eV when external hydrostatic pressure was applied and increased from 0 GPa to 40 GPa[207].…”

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confidence: 99%

High-performance SnSe thermoelectric materials: Progress and future challenge

Chen

Zhao

Zou

2018

Progress in Materials Science

488

410

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Thermoelectric materials offer an alternative opportunity to tackle the energy crisis and environmental problems by enabling the direct solid-state energy conversion. As a promising candidate with full potentials for the next generation thermoelectrics, tin selenide (SnSe) and its associated thermoelectric materials have been attracted extensive attentions due to their ultralow thermal conductivity and high electrical transport performance (power factor). To provide a thorough overview of recent advances in SnSe-based thermoelectric materials that have been revealed as promising thermoelectric materials since 2014, here, we first focus on the inherent relationship between the structural characteristics and the supreme thermoelectric performance of SnSe, including the thermodynamics, crystal structures, and electronic structures. The effects of phonon scattering, pressure or strain, and oxidation behavior on the thermoelectric performance of SnSe are discussed in detail. Besides, we summarize the current theoretical calculations to predict and understand the thermoelectric performance of SnSe, and provide a comprehensive summary on the current synthesis, characterization, and thermoelectric performance of both SnSe crystals and polycrystals, and their associated materials. In the end, we point out the controversies, challenges and strategies toward future enhancements of the SnSe thermoelectric materials.

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“…The refractive index of Sb2Te3 was recently calculated by Lawal et al [71] to be 7.482 which again is close to our result of 7.07. Rehman et al [93] calculated the pressure dependence of the refractive index n of SnSe. The refractive index ranges 3.18 to 8.74 for pressure between 0 to 40 GPa.…”

Section: Optical Propertiesmentioning

confidence: 99%

Total Bond Order Density as a Quantum Mechanical Metric for Materials Design: Application to Chalcogenide Crystals

Hasan¹,

Baral²,

Ching³

2019

Preprint

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Materials design for processing and application requires fundamental understanding of their properties based interatomic interaction. The use of the novel concept of total bond order density (TBOD) as a single quantum mechanical metric to characterize the internal cohesion of a crystal and correlate with the calculated physical properties is particularly appealing. This requires detailed first-principles calculation of the electronic structure, interatomic bonding and related properties. In this article, we use this new concept and apply it to chalcogenide crystals based on data obtained from 25 crystals: Ag2S, Ag2Se, Ag2Te, As2S3, As2Se3, As2Te3, As4Se4, Cu2S, Cu2Se, Cu2Te, Cu4GeS4, Cu2SnS3, Cu2SnSe3, GeS2, GeSe2, Ge4Se9, Sb2S3, Sb2Se3, Sb2Te3, SnS, SnSe, CdSe, CdTe, ZnSe, and ZnTe. Together with the calculated optical and mechanical properties, we demonstrate the efficacy of using this novel approach for materials design that could facilitate the exploration and development of new chalcogenide crystals and glasses. Moreover, the TBOD and its partial components (PBOD) could be the key descriptors in machine learning protocol for broader scale design when a large database is available.

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Pressure induced structural and optical properties of cubic phase SnSe: An investigation for the infrared/mid-infrared optoelectronic devices

Cited by 57 publications

References 28 publications

Materials Modelling of π‐Phase Monochalcogenides

Materials Modelling of π‐Phase Monochalcogenides

High-performance SnSe thermoelectric materials: Progress and future challenge

Total Bond Order Density as a Quantum Mechanical Metric for Materials Design: Application to Chalcogenide Crystals

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