Searching for Photoactive Polymorphs of CsNbQ3 (Q = O, S, Se, Te) with Enhanced Optical Properties and Intrinsic Thermodynamic Stabilities

Heesoo Park, Fahhad Alharbi, Stefano Sanvito, Nouar Tabet, Fadwa El-Mellouhi

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

Nowadays, materials design efforts to obtain nontoxic and cost-effective photoactive semiconductors with a given chemical composition face the challenge of the coexistence of more than one configuration or crystal structure, so-called polymorphism. Polymorphs for multicomponent materials might exhibit various crystal structures by unique connectivity modes, hence creating polyhedral networks extended across the three-dimensional space or restricted along specific directions. A key component in photoactive materials design consists in the assessment of the thermodynamic stability of the various polymorphs along with their targeted properties, such as the optical band gap and the photon absorption efficiency. In this work, we conduct density functional theory calculations on cesium-niobate and cesium-niobium-chalcogenide CsNbO3-xQx (Q = S, Se, Te, and x = 0, 1, 2, 3) compounds aiming at identifying intrinsically stable polymorphs with a high ability to absorb visible light. The connectivity between niobium-cation-centered polyhedra in the different polymorphs favors low dimensionality due to the large radius of the Cs cation. We identify unreported compounds, CsNbS3 and CsNbSe3, in the orthorhombic phase, where the polyhedra compose networks of low-dimensional connectivity as thermodynamically stable and strong visible-light absorbers.

Original languageEnglish
Pages (from-to)8814-8821
Number of pages8
JournalJournal of Physical Chemistry C
Volume122
Issue number16
DOIs
Publication statusPublished - 26 Apr 2018

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polyhedrons
Polymorphism
cesium
niobium
Thermodynamic stability
Optical properties
optical properties
cations
thermodynamics
crystal structure
Niobium
niobates
polymorphism
Cesium
absorbers
chemical composition
Cations
density functional theory
costs
Crystal structure

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Cite this

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title = "Searching for Photoactive Polymorphs of CsNbQ3 (Q = O, S, Se, Te) with Enhanced Optical Properties and Intrinsic Thermodynamic Stabilities",
abstract = "Nowadays, materials design efforts to obtain nontoxic and cost-effective photoactive semiconductors with a given chemical composition face the challenge of the coexistence of more than one configuration or crystal structure, so-called polymorphism. Polymorphs for multicomponent materials might exhibit various crystal structures by unique connectivity modes, hence creating polyhedral networks extended across the three-dimensional space or restricted along specific directions. A key component in photoactive materials design consists in the assessment of the thermodynamic stability of the various polymorphs along with their targeted properties, such as the optical band gap and the photon absorption efficiency. In this work, we conduct density functional theory calculations on cesium-niobate and cesium-niobium-chalcogenide CsNbO3-xQx (Q = S, Se, Te, and x = 0, 1, 2, 3) compounds aiming at identifying intrinsically stable polymorphs with a high ability to absorb visible light. The connectivity between niobium-cation-centered polyhedra in the different polymorphs favors low dimensionality due to the large radius of the Cs cation. We identify unreported compounds, CsNbS3 and CsNbSe3, in the orthorhombic phase, where the polyhedra compose networks of low-dimensional connectivity as thermodynamically stable and strong visible-light absorbers.",
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AU - Park, Heesoo

AU - Alharbi, Fahhad

AU - Sanvito, Stefano

AU - Tabet, Nouar

AU - El-Mellouhi, Fadwa

PY - 2018/4/26

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AB - Nowadays, materials design efforts to obtain nontoxic and cost-effective photoactive semiconductors with a given chemical composition face the challenge of the coexistence of more than one configuration or crystal structure, so-called polymorphism. Polymorphs for multicomponent materials might exhibit various crystal structures by unique connectivity modes, hence creating polyhedral networks extended across the three-dimensional space or restricted along specific directions. A key component in photoactive materials design consists in the assessment of the thermodynamic stability of the various polymorphs along with their targeted properties, such as the optical band gap and the photon absorption efficiency. In this work, we conduct density functional theory calculations on cesium-niobate and cesium-niobium-chalcogenide CsNbO3-xQx (Q = S, Se, Te, and x = 0, 1, 2, 3) compounds aiming at identifying intrinsically stable polymorphs with a high ability to absorb visible light. The connectivity between niobium-cation-centered polyhedra in the different polymorphs favors low dimensionality due to the large radius of the Cs cation. We identify unreported compounds, CsNbS3 and CsNbSe3, in the orthorhombic phase, where the polyhedra compose networks of low-dimensional connectivity as thermodynamically stable and strong visible-light absorbers.

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