High Pressure Behavior of Silicon Clathrates: A New Class of Low Compressibility Materials

San-Miguel, Alfonso; Kéghélian, P.; Blase, Xavier; Mélinon, P.; Pérez, A.; Itié, Jean‐Paul; Polian, A.; Reny, E.; Cros, C.; Pouchard, Michel

doi:10.1103/physrevlett.83.5290

Cited by 147 publications

(121 citation statements)

References 24 publications

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“…Further, the number of such chemical bonds is proportional to the material density. On the other hand, however, we note that San-Miguel et al 25 suggested that, because of charge transfer to the host framework, the relationship between the bulk modulus and the material density is not as simple as this in the case of clathrate structures. Our results further predict that the clathrate materials with Sr guests have smaller lattice constants than those in the corresponding material with Ba guests.…”

Section: A Structural Propertiescontrasting

confidence: 56%

First principles calculations of the structural and electronic properties of the type-I semiconductor clathrate alloysBa8Ga16SixG

Nenghabi

Myles

2008

Phys. Rev. B

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Section: A Structural Propertiescontrasting

confidence: 56%

First principles calculations of the structural and electronic properties of the type-I semiconductor clathrate alloysBa8Ga16SixG

Nenghabi

Myles

2008

Phys. Rev. B

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“…[15][16][17][18] There are also several reports of other Si and Ge phases obtained upon pressure release in diamond anvil cells or by nanoindentation and whose structure has not yet been experimentally resolved. 6,7,[19][20][21][22] Carbon, with the versatility that stems from its unique ability to form sp, sp 2 , and sp 3 hybrid bonds, provides most examples of allotropes with a wide range of structures and properties.…”

Section: 2mentioning

confidence: 99%

“…Low density clathrate structures of types I and II (here labelled clat46 and clat34, respectively) have been synthesized in Si, Ge, and Sn, [16][17][18] although not in C. Group 14 clathrates have normally been synthesized by incorporating guest atoms, although a guestfree Ge clathrate has been formed. 15 Our calculated results for the clathrates are in good agreement with earlier work.…”

mentioning

confidence: 99%

Low-energy tetrahedral polymorphs of carbon, silicon, and germanium

Mújica

Pickard

Needs³

2015

Phys. Rev. B

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Searches for low-energy tetrahedral polymorphs of carbon and silicon have been performed using density functional theory computations and the ab initio random structure searching (AIRSS) approach. Several of the hypothetical phases obtained in our searches have enthalpies that are lower or comparable to those of other polymorphs of group 14 elements that have either been experimentally synthesized or recently proposed as the structure of unknown phases obtained in experiments, and should thus be considered as particularly interesting candidates. A structure of P bam symmetry with 24 atoms in the unit cell was found to be a low energy, low-density metastable polymorph in carbon, silicon, and germanium. In silicon, Pbam is found to have a direct band gap at the zone center with an estimated value of 1.4 eV, which suggests applications as a photovoltaic material. We have also found a low-energy chiral framework structure of P 41212 symmetry with 20 atoms per cell containing fivefold spirals of atoms, whose projected topology is that of the so-called Cairo-type twodimensional pentagonal tiling. We suggest that P41212 is a likely candidate for the structure of the unknown phase XIII of silicon. We discuss Pbam and P41212 in detail, contrasting their energetics and structures with those of other group 14 elements, particularly the recently proposed P42/ncm structure, for which we also provide a detailed interpretation as a network of tilted diamond-like tetrahedra.

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“…Interestingly, a recent study showed that type-II clathrate Si 34 undergoes a phase transformation to the b-tin phase at the same pressure (11.5 GPa) as diamond Si. 25 In order to maintain their stability at ambient conditions, electropositive guest species are generally required. However, when such guest atoms occupy the cages, they donate electrons to the framework making the material metallic and thus not useful for photovoltaic applications.…”

Section: Introductionmentioning

confidence: 99%

Novel silicon phases and nanostructures for solar energy conversion

Wippermann

Vörös

et al. 2016

Applied Physics Reviews

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Silicon exhibits a large variety of different bulk phases, allotropes, and composite structures, such as, e.g., clathrates or nanostructures, at both higher and lower densities compared with diamond-like Si-I. New Si structures continue to be discovered. These novel forms of Si offer exciting prospects to create Si based materials, which are non-toxic and earth-abundant, with properties tailored precisely towards specific applications. We illustrate how such novel Si based materials either in the bulk or as nanostructures may be used to significantly improve the efficiency of solar energy conversion devices.

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High Pressure Behavior of Silicon Clathrates: A New Class of Low Compressibility Materials

Cited by 147 publications

References 24 publications

First principles calculations of the structural and electronic properties of the type-I semiconductor clathrate alloysBa8Ga16SixG

First principles calculations of the structural and electronic properties of the type-I semiconductor clathrate alloysBa8Ga16SixG

Low-energy tetrahedral polymorphs of carbon, silicon, and germanium

Novel silicon phases and nanostructures for solar energy conversion

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