Theoretical investigation of the structural, elastic, electronic, and dielectric properties of alkali-metal-based bismuth ternary chalcogenides

R, Syam Kumar; Akande, Akinlolu; El-Mellouhi, Fedwa; Park, Heesoo; Sanvito, Stefano

doi:10.1103/physrevmaterials.4.075401

Cited by 10 publications

(7 citation statements)

References 90 publications

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Section: Introductionmentioning

confidence: 99%

“…Therefore, it has become essential to find non-toxic and environmentally friendly perovskite materials suitable for solar cell applications. In general, to achieve a pollution-and toxic-free environment, other monovalent and trivalent elements are typically used in place of the hazardous Pb [20][21][22]. One simple method to replace Pb is to do this with elements that are from the same group (group IV) in the periodic table such as tin (Sn) and germanium (Ge) [23,24].…”

Section: Introductionmentioning

confidence: 99%

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Lead-Free Double Perovskites: A Review of the Structural, Optoelectronic, Mechanical, and Thermoelectric Properties Derived from First-Principles Calculations, and Materials Design Applicable for Pedagogical Purposes

Obada,

Akinpelu,

Abolade

et al. 2024

Crystals

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Metal halide perovskite materials have shown significant advancements in their application as light absorbers in perovskite solar cells, with power conversion efficiencies reaching 27%. However, lead-based perovskites pose a concern due to their toxicity and stability issues in moisture, UV radiation, and heat. This has led to a pressing need to explore substitute materials that do not contain lead but maintain the remarkable characteristics of lead-based perovskites. This review article focuses on halide double perovskites characterised by the A2B’B”X6 composition, highlighting their structural, optical, thermoelectric, and mechanical capabilities. Additionally, the review evaluates several materials databases to investigate materials suitable for high-throughput first-principles calculations integrated inside density functional theory. The review aims to identify novel perovskite materials, offer a thorough evaluation of the potential benefits and drawbacks associated with this class of materials, and, from the pedagogical standpoint, discover effective instructional frameworks.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Lead-Free Double Perovskites: A Review of the Structural, Optoelectronic, Mechanical, and Thermoelectric Properties Derived from First-Principles Calculations, and Materials Design Applicable for Pedagogical Purposes

Obada,

Akinpelu,

Abolade

et al. 2024

Crystals

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“…28,29 In previous studies, two different compositions of ABiO 3 and ABiO 2 have been synthesized. 28,30,31 Because of its adequate band-edge positions and superior chemical stability, the former has been widely studied for photocatalytic applications. 32,33 However, because ABiO 3 contains Bi(V), its valence bands consist primarily of O-2p states, potentially resulting in low p-type dopability and a heavy hole effective mass.…”

Section: Introductionmentioning

confidence: 99%

“…32,33 However, because ABiO 3 contains Bi(V), its valence bands consist primarily of O-2p states, potentially resulting in low p-type dopability and a heavy hole effective mass. 28 On the other hand, the physical properties of Bi(III)-containing ABiO 2 have not been thoroughly investigated theoretically or experimentally.…”

Section: Introductionmentioning

confidence: 99%

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Bi(III)‐based oxide semiconductors with ambipolar doping: (Na, K)BiO₂

Jang,

Shim,

Son

et al. 2024

J Am Ceram Soc.

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Bi(III)‐based oxides are emerging as important semiconductors for future electronic applications. Through hybrid density functional theory calculations and defect analysis, we demonstrate that ABi(III)O2 (A = Na or K) is a promising wide‐band‐gap bipolar semiconductor. Our calculations predict ABiO2 to have a large band gap of 1.97 eV for NaBiO2 and 2.77 eV for KBiO2. Unlike widely‐used oxide semiconductors such as In2O3 and ZnO, the spatially extended cation states (Bi 6s) of ABiO2 significantly contribute to the valence band maximum, enhancing p‐type dopability. We indeed show that potential acceptors, such as SrBi, produce shallow levels. In addition, n‐type doping is found to be possible through the extrinsic doping of heterovalent elements such as Te and F. The band‐structure analysis reveals that ABiO2 has small effective masses for electrons and holes (< 1m0 where m0 is the electron rest mass), indicating favorable electron and hole transport properties.

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Structural and optical studies of the novel BiSbS3 thin films prepared by chemical bath deposition technique

Radaf

Al-Zahrani

2022

Physica B: Condensed Matter

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Theoretical investigation of the structural, elastic, electronic, and dielectric properties of alkali-metal-based bismuth ternary chalcogenides

Cited by 10 publications

References 90 publications

Lead-Free Double Perovskites: A Review of the Structural, Optoelectronic, Mechanical, and Thermoelectric Properties Derived from First-Principles Calculations, and Materials Design Applicable for Pedagogical Purposes

Lead-Free Double Perovskites: A Review of the Structural, Optoelectronic, Mechanical, and Thermoelectric Properties Derived from First-Principles Calculations, and Materials Design Applicable for Pedagogical Purposes

Bi(III)‐based oxide semiconductors with ambipolar doping: (Na, K)BiO₂

Structural and optical studies of the novel BiSbS3 thin films prepared by chemical bath deposition technique

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Theoretical investigation of the structural, elastic, electronic, and dielectric properties of alkali-metal-based bismuth ternary chalcogenides

Cited by 10 publications

References 90 publications

Lead-Free Double Perovskites: A Review of the Structural, Optoelectronic, Mechanical, and Thermoelectric Properties Derived from First-Principles Calculations, and Materials Design Applicable for Pedagogical Purposes

Lead-Free Double Perovskites: A Review of the Structural, Optoelectronic, Mechanical, and Thermoelectric Properties Derived from First-Principles Calculations, and Materials Design Applicable for Pedagogical Purposes

Bi(III)‐based oxide semiconductors with ambipolar doping: (Na, K)BiO2

Structural and optical studies of the novel BiSbS3 thin films prepared by chemical bath deposition technique

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Bi(III)‐based oxide semiconductors with ambipolar doping: (Na, K)BiO₂