Rasukkannu Murugesan, Velauthapillai Dhayalan, Vajeeston Ponniah
Department of Computing, Mathematics and Physics, Western Norway University of Applied Sciences, Inndalsveien 28, 5063 Bergen, Norway.
Department of Chemistry, Center for Materials Science and Nanotechnology, University of Oslo, P.O. Box 1033, Blindern, N-0315 Oslo, Norway.
ACS Omega. 2017 Apr 13;2(4):1454-1462. doi: 10.1021/acsomega.6b00534. eCollection 2017 Apr 30.
Research communities have been studying materials with intermediate bands (IBs) in the middle of the band gap to produce efficient solar cells. Cells based on these materials could reach theoretical efficiencies up to 63.2%. In this comprehensive study, we investigate by means of accurate first-principle calculation the electronic band structure of 2100 novel compounds (bulk materials) to discover whether the IB is present in these materials. Our calculations are based on the density functional theory, using the generalized-gradient approximation for exchange and correlation terms and focusing on the band structure, the density of states, and the electron effective masses of the structures in the database. The IB structures are obtained by adding metallic or semimetallic atoms in the bulk material. By means of these calculations, we have clearly identified a number of compounds that may having high potential to be used as photovoltaic materials. We present here the numerical results for 17 novel IB materials, which could theoretically prove to be suitable for photovoltaic applications.
研究团体一直在研究带隙中间具有中间带（IBs）的材料，以制造高效太阳能电池。基于这些材料的电池理论效率可达63.2%。在这项全面的研究中，我们通过精确的第一性原理计算，研究了2100种新型化合物（块状材料）的电子能带结构，以发现这些材料中是否存在中间带。我们的计算基于密度泛函理论，使用广义梯度近似来处理交换和关联项，并关注数据库中结构的能带结构、态密度和电子有效质量。通过在块状材料中添加金属或半金属原子来获得中间带结构。通过这些计算，我们明确识别出了一些具有用作光伏材料高潜力的化合物。我们在此展示17种新型中间带材料的数值结果，理论上这些材料可能适用于光伏应用。
