期刊
FRONTIERS IN CHEMISTRY
卷 10, 期 -, 页码 -出版社
FRONTIERS MEDIA SA
DOI: 10.3389/fchem.2022.920676
关键词
kesterite Cu2ZnSnS4 thin films; CZTSSe; CZTS; interface; modelling; photovoltaic; thin-film; device
资金
- EPSRC Centre for Doctoral Training in Renewable Energy Northeast Universities (ReNU) [EP/S023836/1]
- United Kingdom Engineering and Physical Sciences Research Council (EPSRC) CDT in Renewable Energy Northeast Universities (ReNU) [EP/S023836/1]
- British Council Newton [EP/S023836/1]
- [623804307]
Developing effective device architectures for energy technologies requires understanding the behavior at interfaces between multiple materials. Efficient charge transport across these interfaces is essential for high conversion efficiency in solar cells. Various methods, from composition-based approaches to continuum device models and atomistic models, can be used to simulate interfaces. However, the complex nature of heterojunction interfaces poses challenges for theory and simulation.
Developing effective device architectures for energy technologies-such as solar cells, rechargeable batteries or fuel cells-does not only depend on the performance of a single material, but on the performance of multiple materials working together. A key part of this is understanding the behaviour at the interfaces between these materials. In the context of a solar cell, efficient charge transport across the interface is a pre-requisite for devices with high conversion efficiencies. There are several methods that can be used to simulate interfaces, each with an in-built set of approximations, limitations and length-scales. These methods range from those that consider only composition (e.g. data-driven approaches) to continuum device models (e.g. drift-diffusion models using the Poisson equation) and ab-initio atomistic models (developed using e.g. density functional theory). Here we present an introduction to interface models at various levels of theory, highlighting the capabilities and limitations of each. In addition, we discuss several of the various physical and chemical processes at a heterojunction interface, highlighting the complex nature of the problem and the challenges it presents for theory and simulation.
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