F. El-Mellouhi, A. Akande, C. Motta, S. N. Rashkeev, G. Berdiyorov, M. E.-A. Madjet, A. Marzouk, E. T. Bentria, S. Sanvito, S. Kais, F. H. Alharbi

2017

February

ChemSusChem

Solar cells materials by design: Hybrid pyroxene corner-sharing VO4 tetrahedral chains

Published

density functional calculations organic–inorganic hybrid composites photovoltaics solar cells vanadium

10

9

1931

1942

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 ecient solar cells. The large variety of possible hybrid materials inspired us into the search of other organic-inorganic frameworks, which may exhibit enhanced performance when compared to conventional lead-halide perovskites. In this work we design a new class of low-dimensional hybrid oxides for photovoltaic applications by using electronic structure calculations in combination with analysis from existing materials databases. We focus on oxide vanadium pyroxenes (tetrahedron-based frameworks), mainly due to their high stability and non-toxicity. We have screened pyroxenes with dierent cations [A] and performed detailed computational studies of their structural, electronic, optical and transport properties. We found that low-dimensional hybrid vanadate pyroxenes [A]VO3 (with molecular cations [A] and cornershared VO4 tetrahedral chains) can satisfy all physical requirements needed to develop an ecient solar cell (a bandgap of 1.0{1.7 eV, strong light absorption and good electronic transport properties).

http://dx.doi.org/10.1002/cssc.201700121

10.1002/cssc.201700121