Rational design of solid-state semiconductor-sensitized solar cells: from materials modelling to device fabrication

固态半导体敏化太阳能电池的合理设计：从材料建模到器件制造

• 批准号: EP/J009857/1
• 负责人: Feliciano Giustino
• 金额: $ 126.08万
• 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: 2012
• 资助国家: 英国
• 起止时间: 2012 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=EP%2FJ009857%2F1
• 关键词: Rational; design; solid; state; semiconductor

Due to the growing global demand for energy, the development of efficient ways of harnessing solar power has become a key scientific challenge. Among promising low-cost alternatives to silicon photovoltaics, nanostructured solar cells based on porous metal oxides films coated with an extremely thin film of light absorbing semiconductors have gained prominence due to their relatively high energy conversion efficiencies, as compared to many new low cost concepts. Despite the prominent role of materials interfaces in these advanced solar cell concepts, very little is known about their electronic and optical properties at the nanoscale, and most of the current research relies on a Edisonian trial-and-error approach. The key idea of this project is to develop a rational approach to the design and fabrication of nanostructured solar cells based on semiconducting inorganic sensitizers, using a combination of quantum-mechanical atomistic materials modelling, materials synthesis and characterization, device fabrication and characterization, and advanced spectroscopy. Indeed characterization techniques and computer modelling can nowadays address similar length-scales (sub-nm to a few nm's), hence it is now the perfect time to use experiment and modelling synergistically in order to accelerate discovery in nanoscale solar energy research. The vision underpinning this project is that within 10 years it will be possible to design, optimize, and fabricate nanostructured solar cells in a way similar to what happens in rational drug design and bioinformatics. In order to achieve this goal our strategic asset will be a very close cooperation between leading materials modellers, nanotechnologists, and device engineers. The rational design of new solar cells will require the computational study and the experimental control of many aspects, including the optical properties of the sensitizer, the interfacial energy-level alignment, the charge injection/recombination rates, and the carrier mobilities. In this project we take the first step along this direction by focussing primarily on the electronic energy-level alignment at the sensitizer/oxide interface. The interfacial energy level alignment is directly related to the open-circuit voltage of sensitized solar cells and is a key design parameter for improving cell efficiencies. Our proposed rational design will consist of the following steps: (i) identify promising sensitizers via computational modelling, (ii) synthesize and characterize the selected materials, (iii) fabricate and optimise the solar cells, and (iv) perform advanced spectroscopy to understand the fundamental operation and limiting factors to performance in complete solar cells. This synergistic use of first-principles modelling and experiment has not been attempted so far in nano-photovoltaics research and has the potential of revolutionizing the field. Owing to our complementary skills, our research team is unique in the UK and EU arenas and this project holds the promise for revolutionizing our understanding of sensitized solar cells at the nano scale, and introducing and developing paradigm-shifting technology. In this project we will focus specifically on solid-state semiconductor-sensitized solar cells. These devices are an evolution of the concept of dye-sensitized solar cells whereby the dye sensitizer is replaced by a semiconductor quantum dot or a nanoscale semiconducting film. This choice has three advantages: (I) the expensive transition-metal based dye sensitizer is replaced by a inexpensive light-absorber obtained by colloidal synthesis (ii) the optical properties of the sensitizer can be tuned by exploiting quantum size effects, and (iii) in comparison to conventional thin film photovoltaics, there is a much broader library of materials which may work effectively as semiconductor sensitizers.

由于全球对能源的需求不断增长，开发利用太阳能的有效方法已成为一项关键的科学挑战。在硅光伏电池的低成本替代品中，基于多孔金属氧化物薄膜的纳米结构太阳能电池由于其相对较高的能量转换效率而获得突出地位，与许多新的低成本概念相比。尽管材料界面在这些先进的太阳能电池概念中扮演着重要的角色，但人们对它们在纳米尺度上的电子和光学特性知之甚少，目前的大多数研究都依赖于爱迪生的试错方法。该项目的关键思想是开发一种合理的方法来设计和制造基于半导体无机敏化剂的纳米结构太阳能电池，结合量子力学原子材料建模，材料合成和表征，器件制造和表征以及先进光谱学。事实上，表征技术和计算机建模现在可以解决类似的长度尺度（亚纳米到几纳米），因此现在是使用实验和建模协同以加速纳米尺度太阳能研究发现的最佳时机。支撑这个项目的愿景是，在10年内，将有可能设计、优化和制造纳米结构的太阳能电池，其方式类似于合理药物设计和生物信息学中发生的事情。为了实现这一目标，我们的战略资产将是领先的材料建模师、纳米技术专家和设备工程师之间的密切合作。新型太阳能电池的合理设计需要对敏化剂的光学特性、界面能级排列、电荷注入/复合速率和载流子迁移率等诸多方面进行计算研究和实验控制。在这个项目中，我们沿着这个方向迈出了第一步，主要关注敏化剂/氧化物界面上的电子能级排列。界面能级排列直接关系到敏化太阳能电池的开路电压，是提高电池效率的关键设计参数。我们提出的合理设计将包括以下步骤：(i)通过计算建模确定有前途的敏化剂，（ii）合成和表征所选材料，（iii）制造和优化太阳能电池，以及（iv）执行先进的光谱学以了解完整太阳能电池的基本操作和性能限制因素。到目前为止，在纳米光伏研究中还没有尝试过这种第一原理建模和实验的协同使用，并且具有彻底改变该领域的潜力。由于我们的互补技能，我们的研究团队在英国和欧盟领域是独一无二的，这个项目有望彻底改变我们对纳米级敏化太阳能电池的理解，并引入和开发范式转换技术。在这个项目中，我们将特别关注固态半导体敏化太阳能电池。这些装置是染料敏化太阳能电池概念的演变，其中染料敏化剂被半导体量子点或纳米级半导体薄膜取代。这种选择有三个优点：(1)昂贵的过渡金属基染料敏化剂被通过胶体合成获得的廉价光吸收剂所取代；(2)敏化剂的光学性质可以通过利用量子尺寸效应来调节；(3)与传统的薄膜光伏相比，有更广泛的材料库可以有效地作为半导体敏化剂。

项目成果

Nonadiabatic Kohn Anomaly in Heavily Boron-Doped Diamond.

• DOI: 10.1103/physrevlett.119.017001
• 发表时间: 2017-06
• 期刊: Physical review letters
• 影响因子: 8.6
• 作者: F. Caruso;M. Hoesch;P. Achatz;J. Serrano;M. Krisch;É. Bustarret;F. Giustino

Computational Screening of Homovalent Lead Substitution in Organic-Inorganic Halide Perovskites

• DOI: 10.1021/acs.jpcc.5b11845
• 发表时间: 2016-01-14
• 期刊: JOURNAL OF PHYSICAL CHEMISTRY C
• 影响因子: 3.7
• 作者: Filip, Marina R.;Giustino, Feliciano
• 通讯作者: Giustino, Feliciano

Theory of electron-plasmon coupling in semiconductors

• DOI: 10.1103/physrevb.94.115208
• 发表时间: 2016-09-27
• 期刊: PHYSICAL REVIEW B
• 影响因子: 3.7
• 作者: Caruso, Fabio;Giustino, Feliciano
• 通讯作者: Giustino, Feliciano