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Metal halide semiconductors: materials discovery beyond ABX3 perovskites

金属卤化物半导体：ABX3 钙钛矿之外的材料发现

基本信息

批准号：
EP/V010840/1
负责人：
Laura Herz
金额：
$ 174.1万
依托单位：
University of Oxford
依托单位国家：
英国
项目类别：
Research Grant
财政年份：
2021
资助国家：
英国
起止时间：
2021 至无数据
项目状态：
未结题

来源：
https://gtr.ukri.org/projects?ref=EP%2FV010840%2F1
关键词：
Metal halide semiconductors materials discovery

项目摘要

Climate change and energy security are some of the greatest challenges to be faced by mankind over the coming century. Renewable sources of energy and increases in energy efficiency are key solutions that will allow the world to maintain and enhance its current level of prosperity. Photovoltaic cells, in particular, allow large-scale, sustainable generation of electricity: the solar energy incident on the surface of the earth in one hour is enough to provide the whole world's current annual energy requirements. In addition, light-emitting diodes for solid-state lighting can significantly reduce the power demand for lighting, but still require further improvements in cost per given quality of light. Further advances in these fields rely crucially on the discovery and development of new semiconducting materials that can efficiently turn light into electricity, and vice versa.The relatively recent use of hybrid metal halide perovskite semiconductors in photovoltaic and light-emitting devices has been particularly exciting here. These materials now deliver solar cells with power conversion efficiencies exceeding 25% for single-junction thin-film cells (close to the thermodynamic limit of 30%), and efficient light-emitting diodes. However, some issues remain with this current class of ABX3 metal halide perovskites, including toxicity of lead which is incorporated in the highest performing materials, as well as long-term material stability, and stable band-gap tunability, required for higher efficiency tandem solar cells and colour-tunable light emission. Therefore, the discovery of a new catalogue of semiconductors which overcome such issues would be extremely exciting at this point.This research programme will enable the discovery of new semiconductors within the broader class of metal-halide compositions (beyond the now well-established group of ABX3 perovskites) which is still unexplored to a surprising extent. New materials discovery will be enabled by a closely-knit feedback loop based on the complementary and world-leading expertise portfolios of the four co-investigators, encompassing computational modelling and prediction, materials synthesis, thin-film fabrication and passivation and combinatorial spectroscopic characterization. These activities will evolve in three well-defined strands, focusing on computational design, materials synthesis and processing, and experimental assessment of critical material properties. These strands will be carried out in parallel, will be exceptionally well interlinked, and evolve as part of a feedback loop in which any new finding in one strand will feed highly useful information into the other two strands. This co-ordinated effort will allow us to turn discovery of new semiconductors from the current slow, trial-and-error, needle-in-a-haystack search into a rapid, targeted and systematic exploration of a vast group of potential candidate materials. Such directed discovery will unearth a new library of high-performance materials, given that the currently available materials are likely to be just the tip of the iceberg of actually available, but as yet undiscovered semiconductors.

气候变化和能源安全是人类在未来世纪面临的最大挑战之一。可再生能源和提高能源效率是使世界能够维持和加强其目前繁荣水平的关键解决办法。特别是光伏电池，可以大规模、可持续地发电：一小时内入射到地球表面的太阳能就足以提供全世界目前每年的能源需求。此外，用于固态照明的发光二极管可以显著降低照明的功率需求，但仍需要进一步提高每给定光质量的成本。这些领域的进一步发展主要依赖于新的半导体材料的发现和开发，这些材料可以有效地将光转化为电，反之亦然。相对较新的混合金属卤化物钙钛矿半导体在光伏和发光器件中的应用尤其令人兴奋。这些材料现在提供的太阳能电池的功率转换效率超过25%的单结薄膜电池（接近30%的热力学极限），和高效的发光二极管。然而，目前这类ABX3金属卤化物钙钛矿仍然存在一些问题，包括掺入最高性能材料中的铅的毒性，以及长期材料稳定性和稳定的带隙可调谐性，这是更高效率串联太阳能电池和颜色可调谐光发射所需的。因此，在这一点上，发现一个新的克服这些问题的半导体目录将是非常令人兴奋的。这项研究计划将能够在更广泛的金属卤化物组合物中发现新的半导体（除了现在已经建立的ABX3钙钛矿组），这仍然是未开发到令人惊讶的程度。新材料的发现将通过基于四位共同研究者互补和世界领先的专业知识组合的紧密反馈回路来实现，包括计算建模和预测，材料合成，薄膜制造和钝化以及组合光谱表征。这些活动将分为三个明确的部分，重点是计算设计，材料合成和加工，以及关键材料性能的实验评估。这些链将并行进行，将非常好地相互连接，并作为反馈回路的一部分发展，其中一条链中的任何新发现都会为其他两条链提供非常有用的信息。这种协调的努力将使我们能够将新半导体的发现从目前缓慢的，试错的，大海捞针的搜索转变为对大量潜在候选材料的快速，有针对性和系统性的探索。这种定向发现将发掘出一个新的高性能材料库，因为目前可用的材料可能只是实际可用但尚未发现的半导体的冰山一角。

项目成果

期刊论文数量（10）

专著数量（0）

科研奖励数量（0）

会议论文数量（0）

专利数量（0）

Optoelectronic Properties of Mixed Iodide-Bromide Perovskites from First-Principles Computational Modeling and Experiment.

DOI：
10.1021/acs.jpclett.2c00938
发表时间：
2022-05-12
期刊：
The journal of physical chemistry letters
影响因子：
0
作者：
Chen Y;Motti SG;Oliver RDJ;Wright AD;Snaith HJ;Johnston MB;Herz LM;Filip MR
通讯作者：
Filip MR

Understanding the Degradation of Methylenediammonium and Its Role in Phase-Stabilizing Formamidinium Lead Triiodide.

DOI：
10.1021/jacs.3c01531
发表时间：
2023-05-10
期刊：
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
影响因子：
15
作者：
Duijnstee, Elisabeth A.;Gallant, Benjamin M.;Holzhey, Philippe;Kubicki, Dominik J.;Collavini, Silvia;Sturdza, Bernd K.;Sansom, Harry C.;Smith, Joel;Gutmann, Matthias J.;Saha, Santanu;Gedda, Murali;Nugraha, Mohamad I.;Kober-Czerny, Manuel;Xia, Chelsea;Wright, Adam D.;Lin, Yen-Hung;Ramadan, Alexandra J.;Matzen, Andrew;Hung, Esther Y. -H.;Seo, Seongrok;Zhou, Suer;Lim, Jongchul;Anthopoulos, Thomas D.;Filip, Marina R.;Johnston, Michael B.;Nicholas, Robin J.;Delgado, Juan Luis;Snaith, Henry J.
通讯作者：
Snaith, Henry J.

Importance of nonuniform Brillouin zone sampling for ab initio Bethe-Salpeter equation calculations of exciton binding energies in crystalline solids

非均匀布里渊区采样对于结晶固体中激子结合能的从头算 Bethe-Salpeter 方程计算的重要性