Antiperovskite compounds SbNSr3 and BiNSr3: Potential candidates for thermoelectric renewable energy generators

Bilal, Muhammad; Saifullah, Md.; Shafiq, M.; Khan, Basit; Aliabad, H. A. Rahnamaye; Jalali-Asadabadi, S.; Ahmad, Rashid; Ahmad, Iftikhar

doi:10.1016/j.physleta.2014.11.016

Cited by 43 publications

(16 citation statements)

References 20 publications

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“…Some of these small gap compounds have been calculated to be promising thermoelectric materials 16,19 with high thermodynamic figure of merit. viz.…”

Section: Reported Antiperovskitesmentioning

confidence: 99%

“…viz. Sr 3 (Sb,Bi)N. 19 Magnetic susceptibility and electrical resistivity data indicate that the compounds are diamagnetic semiconductors. The optical band gaps of Sr 3 SbN and Sr 3 BiN are reported to be 1.15 eV and 0.89 eV, respectively.…”

Section: Reported Antiperovskitesmentioning

confidence: 99%

“…Calculation of the phonon spectrum is commonly used to assess dynamical stability of a compound. Antiperovskites with N atom at the B-site have been studied both experimentally and computationally 4,5,16,17,[19][20][21][22][23][24][25][26][27][28][29][30] . However, B-site cations other than N have not yet been incorporated into this structure.…”

Section: Structural (In)stabilitymentioning

confidence: 99%

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Survey of the class of isovalent antiperovskite alkaline-earth pnictide compounds

Goh

Pickett

2018

Phys. Rev. B

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The few reported members of the antiperovskite structure class Ae3P nAP nB of alkaline earth (Ae = Ca,Sr,Ba) pnictides (P n = N,P,As,Sb,Bi) compounds are all based on the B-site anion P nB=N. All fit can be categorized as narrow gap semiconductors, making them of interest for several reasons. Because chemical reasoning suggests that more members of this class may be stable, we provide here a density functional theory (DFT) based survey of this entire class of 3 × 5 × 5 compounds. We determine first the relative energetic stability of the distribution of pairs of P n ions in the A and B sites of the structure, finding that the B site always favors the small pnictogen anion. The trends of the calculated energy gaps with Ae cation and P n anions are determined, and we study effects of spin-orbit coupling as well as two types of gap corrections to the conventional DFT electronic spectrum. Because there have been suggestions that this class harbors topological insulating phases, we have given this possibility attention and found that energy gap corrections indicate the cubic structures will provide at most a few topological insulators. Structural instability is addressed by calculating phonon dispersion curves for a few compounds, with one outcome being that distorted structures should be investigated further for thermoelectric and topological character. Examples of the interplay between spin-orbit coupling and strain on the topological nature are provided. A case study of Ca3BiP including the effect of strain illustrates how a topological semimetal can be transformed into topological insulator and Dirac semimetal.

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“…Some of these small gap compounds have been calculated to be promising thermoelectric materials 16,19 with high thermodynamic figure of merit. viz.…”

Section: Reported Antiperovskitesmentioning

confidence: 99%

Section: Reported Antiperovskitesmentioning

confidence: 99%

Section: Structural (In)stabilitymentioning

confidence: 99%

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Survey of the class of isovalent antiperovskite alkaline-earth pnictide compounds

Goh

Pickett

2018

Phys. Rev. B

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“…27,28 Due to their unique crystal and electronic structure, antiperovskite (A 3 OX) are A-rich materials and have the unusual coordination number of cations that plays an important part in the crystal field strength, magnetic interactions, and ionic conductivity. Lately, antiperovskites are comprehensively researched as an ideal applicant for the thermoelectric compounds in the theoretical 20,[29][30][31][32][33][34][35] and experimental 8 studies. The work on high-temperature superionic conductivity of (K, Na)MgF 3 and NaMgF 3 perovskite materials leads to the discovery of superionic conductivity in Li-rich antiperovskite (LiRAPs).…”

Section: Introductionmentioning

confidence: 99%

The structural stability, lattice dynamics, electronic, thermophysical, and mechanical properties of the inverse perovskites A ₃ OX: A comparative first‐principles study

et al. 2020

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Summary We present a comparative study on the structural, electronic, elastic, and thermoelectric properties of the cubic inverse‐perovskites A3OX (where A = Li, Na, K and X = Cl, Br, I) by density functional theory (DFT). The cohesive, formation, and elastic properties analysis indicates that all studied materials are chemically, thermodynamically, and mechanically stable. Electronic properties reveal that all the inverse A3OX perovskite are direct bandgap semiconductors except Li3OCl and Li3OBr with ionic nature which is confirmed by electron localization function (ELF) analysis. We have also calculated Debye temperature (ΘD) and Grüneisen parameter (γ) to determine the lattice thermal conductivity for all the A3OX materials. Furthermore, thermoelectric (TE) properties are explored by calculating the Seebeck coefficient (S), electronic thermal conductivity, power factor (PF), electrical conductivity (σ/τ), lattice thermal conductivity, and ZT value. Our investigated A3OX inverse‐perovskites provide a fertile base that can improve the overall TE performance for TE applications and green energy production.

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“…2 This problem cannot be solved using a single source, so different forms of renewable energy have been investigated to resolve the worldwide energy crisis. 3 One of the viable choices for such alternative energy resources is solar energy. In solar energy conversion, a challenging task is the identification of efficient and cheap optical materials.…”

Section: Introductionmentioning

confidence: 99%

Optical and Structural Study of Organometal Halide Materials for Applications in Perovskite-Based Solar Cells

Nguyen

Bui

et al. 2015

Journal of Elec Materi

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Br crystal powders and thin films with chemical formula CH 3 NH 3 PbI 3Àx Br x have been synthesized by reacting methylammonium bromide/iodide with lead iodide. The films were fabricated by a low-temperature solution process using the spin-coating method followed by thermal annealing, which is an effective means for controlling the composition and morphology of the CH 3 NH 3 PbI 3Àx Br x thin films. The resulting perovskite films exhibit good optical absorption and crystalline structure, being promising for potential application as light absorbers in future solar cells.

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Antiperovskite compounds SbNSr3 and BiNSr3: Potential candidates for thermoelectric renewable energy generators

Cited by 43 publications

References 20 publications

Survey of the class of isovalent antiperovskite alkaline-earth pnictide compounds

Survey of the class of isovalent antiperovskite alkaline-earth pnictide compounds

The structural stability, lattice dynamics, electronic, thermophysical, and mechanical properties of the inverse perovskites A ₃ OX: A comparative first‐principles study

Optical and Structural Study of Organometal Halide Materials for Applications in Perovskite-Based Solar Cells

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Antiperovskite compounds SbNSr3 and BiNSr3: Potential candidates for thermoelectric renewable energy generators

Cited by 43 publications

References 20 publications

Survey of the class of isovalent antiperovskite alkaline-earth pnictide compounds

Survey of the class of isovalent antiperovskite alkaline-earth pnictide compounds

The structural stability, lattice dynamics, electronic, thermophysical, and mechanical properties of the inverse perovskites A 3 OX: A comparative first‐principles study

Optical and Structural Study of Organometal Halide Materials for Applications in Perovskite-Based Solar Cells

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The structural stability, lattice dynamics, electronic, thermophysical, and mechanical properties of the inverse perovskites A ₃ OX: A comparative first‐principles study