TY - JOUR
T1 - Solar Cell Materials by Design: Hybrid Pyroxene Corner-Sharing VO4 Tetrahedral Chains
AU - El-Mellouhi, Fedwa
AU - Akande, Akinlolu
AU - Motta, Carlo
AU - Rashkeev, Sergey N.
AU - Berdiyorov, Golibjon
AU - Madjet, Mohamed El-Amine
AU - Marzouk, Asma
AU - Bentria, El Tayeb
AU - Sanvito, Stefano
AU - Kais, Sabre
AU - Alharbi, Fahhad H.
N1 - KAUST Repository Item: Exported on 2022-06-03
Acknowledgements: This work was sponsored by the Qatar Environment and Energy Research Institute (F.E., F.H.A., S.R., S.K., G.B., and M.E.M.). Computational resources were provided by the supercomputer facilities at the Trinity Center for High Performance Computing at ICHEC (project tcphy040c) and the research computing at Texas A&M University at Qatar. We are grateful to SHAHEEN supercomputer at King Abdullah University of Science and Technology (KAUST), Saudi Arabia, where the calculations were conducted. This work is supported by the Qatar National Research Fund (QNRF) through the National Priorities Research Program (NPRP8-090-2-047).
This publication acknowledges KAUST support, but has no KAUST affiliated authors.
PY - 2017/2/5
Y1 - 2017/2/5
N2 - 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).
AB - 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).
UR - http://hdl.handle.net/10754/678517
UR - https://onlinelibrary.wiley.com/doi/10.1002/cssc.201700121
UR - http://www.scopus.com/inward/record.url?scp=85016167581&partnerID=8YFLogxK
U2 - 10.1002/cssc.201700121
DO - 10.1002/cssc.201700121
M3 - Article
SN - 1864-564X
VL - 10
SP - 1931
EP - 1942
JO - CHEMSUSCHEM
JF - CHEMSUSCHEM
IS - 9
ER -