Solar Cell Materials by Design

Hybrid Pyroxene Corner-Sharing VO4 Tetrahedral Chains

Fadwa El-Mellouhi, Akinlolu Akande, Carlo Motta, Sergey Rashkeev, Golibjon Berdiyorov, Mohamed Madjet, Asma Marzouk, El Tayeb Bentria, Stefano Sanvito, Sabre Kais, Fahhad Alharbi

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

Hybrid organic-inorganic frameworks provide numerous combinations of materials with a wide range of structural and electronic properties, which enable their use in various applications. In recent years, some of these hybrid materials-especially lead-based halide perovskites-have been successfully used for the development of highly efficient solar cells. The large variety of possible hybrid materials has inspired the search for other organic-inorganic frameworks that may exhibit enhanced performance over conventional lead halide perovskites. In this study, a new class of low-dimensional hybrid oxides for photovoltaic applications was developed by using electronic structure calculations in combination with analysis from existing materials databases, with a focus on vanadium oxide pyroxenes (tetrahedron-based frameworks), mainly due to their high stability and nontoxicity. Pyroxenes were screened with different cations [A] and detailed computational studies of their structural, electronic, optical and transport properties were performed. Low-dimensional hybrid vanadate pyroxenes [A]VO3 (with molecular cations [A] and corner-sharing VO4 tetrahedral chains) were found to satisfy all physical requirements needed to develop an efficient solar cell (a band gap of 1.0-1.7eV, strong light absorption and good electron-transport properties).

Original languageEnglish
JournalChemSusChem
DOIs
Publication statusAccepted/In press - 2017

Fingerprint

Hybrid materials
Electronic properties
pyroxene
Oxides
Cations
Structural properties
Solar cells
Lead
Positive ions
Electron transport properties
Vanadium
Vanadates
Transport properties
Light absorption
halide
Electronic structure
Energy gap
Optical properties
cation
oxide

Keywords

  • Density functional calculations
  • Organic-inorganic hybrid composites
  • Photovoltaics
  • Solar cells
  • Vanadium

ASJC Scopus subject areas

  • Environmental Chemistry
  • Chemical Engineering(all)
  • Materials Science(all)
  • Energy(all)

Cite this

Solar Cell Materials by Design : Hybrid Pyroxene Corner-Sharing VO4 Tetrahedral Chains. / El-Mellouhi, Fadwa; Akande, Akinlolu; Motta, Carlo; Rashkeev, Sergey; Berdiyorov, Golibjon; Madjet, Mohamed; Marzouk, Asma; Bentria, El Tayeb; Sanvito, Stefano; Kais, Sabre; Alharbi, Fahhad.

In: ChemSusChem, 2017.

Research output: Contribution to journalArticle

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AU - Rashkeev, Sergey

AU - Berdiyorov, Golibjon

AU - Madjet, Mohamed

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