El-Mellouhi Fedwa, Akande Akinlolu, Motta Carlo, Rashkeev Sergey N, Berdiyorov Golibjon, Madjet Mohamed El-Amine, Marzouk Asma, Bentria El Tayeb, Sanvito Stefano, Kais Sabre, Alharbi Fahhad H
Qatar Environment and Energy Research Institute, Hamad Bin Khalifa University, Doha, Qatar.
Department of Life Sciences, Institute of Technology, Ash Lane, Sligo, Ireland.
ChemSusChem. 2017 May 9;10(9):1931-1942. doi: 10.1002/cssc.201700121. Epub 2017 Mar 21.
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]VO (with molecular cations [A] and corner-sharing VO tetrahedral 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).
有机-无机杂化框架提供了大量具有广泛结构和电子性质的材料组合，这使得它们能够用于各种应用。近年来，其中一些杂化材料——尤其是铅基卤化物钙钛矿——已成功用于高效太阳能电池的开发。各种各样可能的杂化材料激发了人们对其他有机-无机框架的探索，这些框架可能比传统的铅卤化物钙钛矿表现出更高的性能。在本研究中，通过结合电子结构计算和现有材料数据库的分析，开发了一类用于光伏应用的新型低维杂化氧化物，重点是氧化钒辉石（基于四面体的框架），主要是因为它们具有高稳定性和无毒。用不同的阳离子[A]对辉石进行了筛选，并对其结构、电子、光学和传输性质进行了详细的计算研究。发现低维杂化钒酸盐辉石[A]VO（具有分子阳离子[A]和共用角的VO四面体链）满足开发高效太阳能电池所需的所有物理要求（带隙为1.0-1.7 eV，强光吸收和良好的电子传输性质）。
