Comparative First-Principles Study of Antiperovskite Oxides and Nitrides as Thermoelectric Material: Multiple Dirac Cones, Low-Dimensional Band Dispersion, and High Valley Degeneracy

Ochi, Masayuki; Kuroki, Kazuhiko

doi:10.1103/physrevapplied.12.034009

Cited by 20 publications

(14 citation statements)

References 94 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The calculated results are consistent with previous reports. 20,24 . The cubic 𝑃𝑚3 ̅ 𝑚 phase is found to be the most stable structure with the lowest total energies for antimonides and bismuthides, which can be also proved by the non-imaginary phonon spectrum (see Figure S3).…”

Section: Resultsmentioning

confidence: 99%

Structure–Composition–Property Relationships in Antiperovskite Nitrides: Guiding a Rational Alloy Design

Zhong

Feng

Wang

et al. 2021

ACS Appl. Mater. Interfaces

View full text Add to dashboard Cite

ABX3 perovskites have attracted intensive research interest in recent years due to their versatile composition and superior optoelectronic properties. Their counterparts, antiperovskites (X3BA), can be viewed as electronically inverted perovskite derivatives, but they have not been extensively studied for solar applications. Therefore, understanding their composition-property relationships is crucial for future photovoltaic application. Here, taking six antiperovskite nitrides +2 3-3-3 X N A (X = Mg, Ca, Sr; A = P, As, Sb, Bi) as an example, we investigate the effect of X-and A-sites on the electronic, dielectric, and mechanical properties from the viewpoint of the first-principles calculations. Our calculation results show that the X-site dominates the conduction band, and the A-site has a non-negligible contribution to the band edge. These findings are completely different from traditional halide perovskites.Interestingly, when changing X-or A-site elements, a linear relationship between the tolerance factor and physical quantities, such as electronic parameters, dielectric constants, and Young's modulus, is observed. By designing the Mg3NAs1-xBix alloys, we further verify this power of the linear relationship, which provides a predictive guidance for experimental preparation of antiperovskite alloys. Finally, we make a comprehensive comparison between the antiperovskite nitrides and conventional halide perovskites for pointing out the future device applications.

show abstract

Section: Resultsmentioning

confidence: 99%

Structure–Composition–Property Relationships in Antiperovskite Nitrides: Guiding a Rational Alloy Design

Zhong

Feng

Wang

et al. 2021

ACS Appl. Mater. Interfaces

View full text Add to dashboard Cite

show abstract

“…221 in which the N atom occupies the center of the cube surrounded by an octahedrally coordinated six X atoms while the Bi atoms being found at the vertices of the cells. Other reports show that these materials can exist in orthorhombic 22 and hexagonal 23 phases. Ref.…”

Section: Introductionmentioning

confidence: 92%

“…Research on inverseperovskites [1][2][3][4][5][6][7][8] is in a momentous stage. These materials are very interesting and can be compared to the rapture of semiconductor physics many years ago 9 .…”

Section: Introductionmentioning

confidence: 99%

Low Born effective Charges, High Covalency and Strong Optical Activity in $X_3^{2+}$Bi$^{3-}$N$^{3-}$ ($X$=Ca,Sr,Ba) $inverse$-perovskites

Wakini¹,

Carolyne²,

Chege³

et al. 2022

Preprint

View full text Add to dashboard Cite

We compute for the first time a complete charge analysis (Bader and Born effective) on X 2+3 Bi 3− N 3− (X=Ca,Sr,Ba). The crystals show a great electron sharing with little possibility of ferroelectricity. Inverse perovskites have been a center of attraction in the recent years and not much is known on the systems under this study. This research addressed some key missing components and decomponents like the hardness and optical spectrum in X 2+3 Bi 3− N 3− (X=Ca,Sr,Ba). The computed lattices slightly deviated from the parent perovskites indicating a future interfacing under a proper substrate. We also found out that all the crystals under this study were semiconducting with direct band gaps but plastic in nature due to strong covalency. The optical spectrum revealed very strong activity in these crystals in the ultraviolet regime. The information herein will definitely guide the experimentalist in fabrication of these materials for novel functionalities.

show abstract

“…In the recent past, most of the theoretical and experimental research interest in anti-perovskites A 3 SnO has mainly been motivated by trying to find an explanation behind the emergence of Dirac nodes in their band structure [35][36][37][38][39][40][41][42][43][44][45]. This has also led to the exploration of a wide array of structure-property relationships achievable in these materials, which give them flexible electronic, superconducting, and magnetic properties [46,47].…”

Section: Introductionmentioning

confidence: 99%

“…This has also led to the exploration of a wide array of structure-property relationships achievable in these materials, which give them flexible electronic, superconducting, and magnetic properties [46,47]. Importantly, moderate values of S, low thermal conductivity (κ), and metallic nature of resistivity observed in experiments [43,44] have also encouraged theoretical inquiry into their TE response [45]. While both the bulk and surface electronic states of normal ABO 3 perovskites show an insulating behavior [48,49], the atomic arrangement of A 3 SnO anti-perovskites can give rise to surface fermions that are attributed to the presence of inversion symmetry [39,[50][51][52][53][54].…”

Section: Introductionmentioning

confidence: 99%

Structure inversion asymmetry enhanced electronic structure and electrical transport in 2D A3SnO (A = Ca, Sr, and Ba) anti-perovskite monolayers

et al. 2022

View full text Add to dashboard Cite

Anti-perovskites A3SnO (A = Ca, Sr, and Ba) are an important class of materials due to the emergence of Dirac cones and tiny mass gaps in their band structures originating from an intricate interplay of crystal symmetry, spin-orbit coupling, and band overlap. This provides an exciting playground for modulating their electronic properties in the two-dimensional (2D) limit. Herein, we employ first-principles density functional theory (DFT) calculations by combining dispersion-corrected SCAN + rVV10 and mBJ functionals for a comprehensive side-by-side comparison of the structural, thermodynamic, dynamical, mechanical, electronic, and thermoelectric properties of bulk and monolayer (one unit cell thick) A3SnO anti-perovskites. Our results show that 2D monolayers derived from bulk A3SnO anti-perovskites are structurally and energetically stable. Moreover, Rashba-type splitting in the electronic structure of Ca3SnO and Sr3SnO monolayers is observed owing to strong spin-orbit coupling and inversion asymmetry. On the other hand, monolayer Ba3SnO exhibits Dirac cone at the high-symmetry Γ point due to the domination of band overlap. Based on the predicted electronic transport properties, it is shown that inversion asymmetry plays an essential character such that the monolayers Ca3SnO and Sr3SnO outperform thermoelectric performance of their bulk counterparts.

show abstract

Comparative First-Principles Study of Antiperovskite Oxides and Nitrides as Thermoelectric Material: Multiple Dirac Cones, Low-Dimensional Band Dispersion, and High Valley Degeneracy

Cited by 20 publications

References 94 publications

Structure–Composition–Property Relationships in Antiperovskite Nitrides: Guiding a Rational Alloy Design

Structure–Composition–Property Relationships in Antiperovskite Nitrides: Guiding a Rational Alloy Design

Low Born effective Charges, High Covalency and Strong Optical Activity in $X_3^{2+}$Bi$^{3-}$N$^{3-}$ ($X$=Ca,Sr,Ba) $inverse$-perovskites

Structure inversion asymmetry enhanced electronic structure and electrical transport in 2D A3SnO (A = Ca, Sr, and Ba) anti-perovskite monolayers

Contact Info

Product

Resources

About