Solar Cell Materials by Design: Hybrid Pyroxene Corner-Sharing VO4Tetrahedral Chains.
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 VO4tetrahedral chains) were found to satisfy all physical requirements needed to develop an efficient solar cell (a band gap of 1.0-1.7 eV, strong light absorption and good electron-transport properties).
Qatar Environment and Energy Research Institute, Hamad Bin Khalifa University, Doha, Qatar.
Fedwa
0000-0002-9897-3534
F
El-Mellouhi
Department of Life Sciences, Institute of Technology, Ash Lane, Sligo, Ireland.
Akinlolu
A
Akande
School of Physics, AMBER and CRANN Institute, Trinity College, Dublin 2, Ireland.
Carlo
C
Motta
Qatar Environment and Energy Research Institute, Hamad Bin Khalifa University, Doha, Qatar.
Sergey N
SN
Rashkeev
Qatar Environment and Energy Research Institute, Hamad Bin Khalifa University, Doha, Qatar.
Golibjon
G
Berdiyorov
Qatar Environment and Energy Research Institute, Hamad Bin Khalifa University, Doha, Qatar.
Mohamed El-Amine
ME
Madjet
Qatar Environment and Energy Research Institute, Hamad Bin Khalifa University, Doha, Qatar.
Asma
A
Marzouk
Qatar Environment and Energy Research Institute, Hamad Bin Khalifa University, Doha, Qatar.
El Tayeb
ET
Bentria
School of Physics, AMBER and CRANN Institute, Trinity College, Dublin 2, Ireland.
Stefano
S
Sanvito
Qatar Environment and Energy Research Institute, Hamad Bin Khalifa University, Doha, Qatar.|College of Science and Engineering, Hamad Bin Khalifa University, Doha, Qatar.|Department of Chemistry, Physics and Birck Nanotechnology Center, Purdue University, West Lafayette, Indiana, 47907, USA.
Sabre
S
Kais
Qatar Environment and Energy Research Institute, Hamad Bin Khalifa University, Doha, Qatar.|College of Science and Engineering, Hamad Bin Khalifa University, Doha, Qatar.
Fahhad H
FH
Alharbi
D017610:Calcium Compounds / Q000737:chemistry; D011211:Electric Power Supplies; D008903:Minerals / Q000737:chemistry*; D015394:Molecular Structure; D010087:Oxides / Q000737:chemistry; D012993:Solar Energy; D014025:Titanium / Q000737:chemistry; D014638:Vanadates / Q000737:chemistry*
D017610:Calcium Compounds; D008903:Minerals; D010087:Oxides; C092478:pyroxene; C059910:perovskite; D014638:Vanadates; D014025:Titanium
density functional calculations; organic-inorganic hybrid composites; photovoltaics; solar cells; vanadium