Predicted CsSi compound: a promising material for photovoltaic applications

Du, Yonghui; Li, Wenjing; Zurek, Eva; Gao, Lili; Cui, Xiangyue; Zhang, Miao; Liu, Hanyu; Tian, Yuanye; Zhang, Songbo; Zhang, Dandan

doi:10.1039/d0cp01440k

Cited by 9 publications

(3 citation statements)

References 58 publications

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“…Gallium–nitrogen systems GaN x ( x = 1–10) were explored under pressure by using the CALYPSO code (Crystal structure AnaLYsis by Particle Swarm Optimization). , This code is well-established and could help find new functional materials. − In this work, we also used the standard density functional theory within the Perdew–Burke–Ernzerhof generalized gradient approximation , and the Vienna ab initio simulation package (VASP) code . The VASP code adopts projector-augmented wave potentials.…”

Section: Methodsmentioning

confidence: 99%

Structural Design and Physical Properties of Gallium Nitrides under High Pressures

et al. 2022

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Polymeric nitrogen at high pressures has been proven to be a promising candidate for the design and discovery of high-energy-density materials as well as hard materials. Here, we report predicted high-pressure structures and physical properties of gallium nitrides using an effective unbiased structure searching method combined with first-principles calculations. Several unconventional stoichiometries of GaN 2 , GaN 5 , and GaN 8 compounds were predicted to be stable at a moderate pressure. The results reveal that GaN 5 with a N content of 83.3%, which is thermodynamically stable at 62.3 GPa by squeezing solid GaN and N 2 gas, is likely to be recovered as a metastable multifunctional material at ambient pressure. Given a computed energy density of ∼3.85 kJ/g, a Vicker's hardness of ∼30 GPa, and an indirect band gap of ∼2.1 eV, GaN 5 is a potentially functional material with high-energy-density, hard, and photovoltaic properties. The present results open a new avenue to synthesize multifunctional polynitrogen compounds.

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Section: Methodsmentioning

confidence: 99%

Structural Design and Physical Properties of Gallium Nitrides under High Pressures

et al. 2022

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“…These materials are valence precise, such that the anionic valence sum resulting from bonding is equivalent to the valence sum of the cations. While Zintl phases have been explored for a variety of applications such as battery anodes, , photovoltaics, , and catalysts, , much of the research has focused on their promising use as thermoelectric materials. − …”

Section: Introductionmentioning

confidence: 99%

“…= L T e (6) contribution of the lattice to the total conductivity can then be extracted using the following relationship, where κ tot is the measured total thermal conductivity, κ e is the calculated electronic contribution, and κ l is the contribution from the lattice.…”

Section: ■ Introductionmentioning

confidence: 99%

Yb₁₁Sb₁₀ and Yb₁₀MnSb₉─Small Change in Structure Leads to Profound Differences in Thermoelectric Properties Investigated Using Zintl Concepts

Borgsmiller,

Toriyama,

Snyder

2024

Chem. Mater.

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The Yb−Mn−Sb phase space contains many different Zintl phases of interest for thermoelectric applications. While the Yb 11 Sb 10 phase was first reported and explored years ago, only recently was the Yb 10 MnSb 9 phase first reported. These phases have incredibly similar crystal structures and differ in composition only slightly. Despite these similarities, Yb 11 Sb 10 is reported to be metallic with poor thermoelectric performance, whereas Yb 10 MnSb 9 has been shown to be semiconducting, exhibiting decent thermoelectric properties. In this work, we consider how these phases are both similar and different through an investigation of the crystal structure, electronic band structure, and the experimental transport properties. We then consider how these properties evolve in a two-phase mixture. We show that the thermoelectric properties of samples with intermediate compositions between Yb 11 Sb 10 and Yb 10 MnSb 9 exhibit transport behavior that is well explained by an effective medium theory of a two-phase mixture. This study improves our understanding of the Yb−Mn− Sb phase space, which has major implications for other high-performing thermoelectric materials in the A-M-Sb space (A = Yb, Ca; M = Mn, Mg, Zn, Ga, and In) such as Yb 14 MnSb 11 .

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S-C3N6 monolayer by atomic doping serving as solar cells and photocatalyst

She,

Zou,

et al. 2024

Colloids and Surfaces A: Physicochemical and Engineering Aspect

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Predicted CsSi compound: a promising material for photovoltaic applications

Abstract: The structure of I4̄-CsSi, a potential photovoltatic material and precursor of a superconducting silicon allotrope.

Cited by 9 publications

References 58 publications

Structural Design and Physical Properties of Gallium Nitrides under High Pressures

Structural Design and Physical Properties of Gallium Nitrides under High Pressures

Yb₁₁Sb₁₀ and Yb₁₀MnSb₉─Small Change in Structure Leads to Profound Differences in Thermoelectric Properties Investigated Using Zintl Concepts

S-C3N6 monolayer by atomic doping serving as solar cells and photocatalyst

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Predicted CsSi compound: a promising material for photovoltaic applications

Abstract: The structure of I4̄-CsSi, a potential photovoltatic material and precursor of a superconducting silicon allotrope.

Cited by 9 publications

References 58 publications

Structural Design and Physical Properties of Gallium Nitrides under High Pressures

Structural Design and Physical Properties of Gallium Nitrides under High Pressures

Yb11Sb10 and Yb10MnSb9─Small Change in Structure Leads to Profound Differences in Thermoelectric Properties Investigated Using Zintl Concepts

S-C3N6 monolayer by atomic doping serving as solar cells and photocatalyst

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Yb₁₁Sb₁₀ and Yb₁₀MnSb₉─Small Change in Structure Leads to Profound Differences in Thermoelectric Properties Investigated Using Zintl Concepts