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High-throughput screening of polycrystalline solar absorbers (Ext.)

多晶太阳能吸收器的高通量筛选（Ext.）

基本信息

批准号：
EP/P023843/1
负责人：
Keith Mckenna
金额：
$ 60.98万
依托单位：
University of York
依托单位国家：
英国
项目类别：
Fellowship
财政年份：
2018
资助国家：
英国
起止时间：
2018 至无数据
项目状态：
已结题

来源：
https://gtr.ukri.org/projects?ref=EP%2FP023843%2F1
关键词：
throughput screening polycrystalline solar absorbers

项目摘要

This is an extension of the Fellowship: 'Non-equilibrium electron-ion dynamics in thin metal-oxide films' (EP/K003151/1).The development of low-cost high-efficiency solar cell devices would allow us to make more use of the vast amount of free and clean energy available in sunlight. Materials which absorb light to generate energetic electrons in solar cells are known as solar absorbers. In current consumer level solar cells the solar absorber is crystalline silicon. Silicon based cells exhibit high efficiencies (~25%) but are relatively expensive to produce. For example, it currently takes about 14 years of operation for a typical 4 kW domestic installation to break even (e.g. see http://www.theecoexperts.co.uk/are-solar-pv-panels-good-investment). Driven by the desire to reduce cost there has been a continued focus on the development of new high-efficiency solar absorber materials that are less expensive to manufacture than silicon to form the basis of next generation solar cell technologies.A general trend in materials development has been the progression from silicon towards more complex binary, ternary and quaternary compound semiconductors, which offer a wider compositional and structural parameter space within which desired properties can be optimised. Highly performing examples include CuInGaSe2, CdTe, Cu2ZnSn(S,Se)4 (CZTS) and lead-halide perovskites (e.g. CH3NH3PbI3, MAPI). Unlike silicon these emerging materials often contain relevantly high concentrations of point defects since they are almost always non-stoichiometric. They are also usually polycrystalline and grain boundaries (together with associated point defects) are known to affect material performance by contributing to non-radiative electron-hole recombination and reduction of open circuit voltage (both effects that reduce efficiency). While predictive computational materials screening approaches have proved invaluable in helping to identify promising solar absorber materials there are currently no screening approaches that consider the properties of grain boundary defects. This proposal aims to fill this critical gap in the materials modelling toolbox by developing systematic approaches to screen materials against the thermodynamic and electronic properties of grain boundaries. These approaches will be applied to identify optimal compositions and dopants for CdTe, lead-halide perovskites and CZTS materials to help optimise performance and accelerate innovation. We will work closely with experimental collaborators and our industrial partner (Dyesol) to validate theoretical models and test predictions in order to deliver improvement in solar cell performance. The computational screening approaches we develop will also be made available to the wider materials modelling community and will find application in many other areas where the electronic properties of grain boundaries impact on material performance (including thermoelectrics, batteries, photoelectrochemical cells, varistors, transparent conducting oxides and dielectrics to name a few).

这是该奖学金的延伸：“薄金属氧化物薄膜中的非平衡电子-离子动力学”（EP/K 003151/1）。低成本高效率太阳能电池器件的开发将使我们能够更多地利用太阳光中大量的免费和清洁能源。吸收光以在太阳能电池中产生高能电子的材料被称为太阳能吸收剂。在当前的消费级太阳能电池中，太阳能吸收剂是晶体硅。硅基电池表现出高效率（~25%），但生产相对昂贵。例如，一个典型的4千瓦家用装置目前需要大约14年的运行才能收支平衡（例如，见http：//www.theecoexperts.co.uk/are-solar-pv-panels-good-investment）。在降低成本的愿望的驱动下，一直持续关注开发新的高效太阳能吸收剂材料，其制造成本低于硅，以形成下一代太阳能电池技术的基础。材料开发的总趋势是从硅向更复杂的二元、三元和四元化合物半导体发展，其提供了更宽的组成和结构参数空间，在其中可以优化所需的性能。高性能的例子包括CuInGaSe 2、CdTe、Cu 2 ZnSn（S，Se）4（CZTS）和铅卤化物钙钛矿（例如CH 3 NH3 PbI 3、Pb 2 O3）。与硅不同，这些新兴材料通常含有相对高浓度的点缺陷，因为它们几乎总是非化学计量的。它们通常也是多晶的，并且已知晶界（连同相关的点缺陷）通过促进非辐射电子-空穴复合和开路电压的降低（这两种效应都降低效率）来影响材料性能。虽然预测计算材料筛选方法已被证明是非常宝贵的，在帮助确定有前途的太阳能吸收材料，目前没有筛选方法，考虑晶界缺陷的性质。该提案旨在通过开发系统的方法来筛选材料对晶界的热力学和电子特性，以填补材料建模工具箱中的这一关键空白。这些方法将用于确定CdTe，铅卤化物钙钛矿和CZTS材料的最佳成分和掺杂剂，以帮助优化性能并加速创新。我们将与实验合作者和我们的工业合作伙伴（Dyesol）密切合作，验证理论模型和测试预测，以提高太阳能电池的性能。我们开发的计算筛选方法也将提供给更广泛的材料建模社区，并将在晶界的电子特性影响材料性能的许多其他领域（包括热电，电池，光电化学电池，压敏电阻，透明导电氧化物等）中找到应用。

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）

Exposure of mass-selected bimetallic Pt-Ti nanoalloys to oxygen explored using scanning transmission electron microscopy and density functional theory.

DOI：
10.1039/c8ra02449a
发表时间：
2018-07-30
期刊：
RSC ADVANCES
影响因子：
3.9
作者：
Gholhaki, Saeed;Hung, Shih-Hsuan;Cant, David J. H.;Blackmore, Caroline E.;Shard, Alex G.;Guo, Quanmin;McKenna, Keith P.;Palmer, Richard E.
通讯作者：
Palmer, Richard E.

Heterogeneity of grain boundary properties in Cu2ZnSnS4: A first-principles study