Proceedings of Internet Conference on Theory and Computation of Halide Perovskites (ComPer)
Publication date: 4th September 2020
Compositional engineering of perovskites enables the precise control of key material properties such as the bandgap [1]. This possibility makes perovskites a promising material for multi-junction/tandem solar cells, where the combination of two different bandgaps allows to easily break the Shockley-Queisser limit and thus improve efficiency [2]. Another critical factor is the material environmental stability under operating conditions. Two-dimensional perovskites have shown promising stability when subjected to light, humidity and heat [3]. The remaining challenge is to find structures with the target bandgap which are both stable in the environment as well as non-toxic (i.e. lead-free). To this end, computer simulations allow rapid screening of a large array of compositions for a given structure and subsequent data modeling. However, typical high-throughput calculations fall short in capturing the effect of different geometries, thus severely constraining the applicability of the result in predicting “new” structures. This becomes especially problematic for larger systems, such as the two-dimensional perovskites, where different organic spacer-cations might have varying relaxed geometries and sampling the whole configurational space becomes infeasible. Moreover, many machine learning models make difficult to determine a simple connection between particular structural features of the material and the consequent property like the bandgap.
In our approach geometrical information is incorporated into the data-modeling by variations of the RDF based “property density distribution function” (PDDF) [4]. The resulting large feature vector is reduced via an Autoencoder (AE) to a lower dimensional latent space to prevent the Neural Network from overfitting. Autoencoders can be used also to address the second issue. Beta-VariationalAE are able to disentagle the generative factors of the structure. Varying these factors and observing the response of the predicted bandgap allows an understanding of the structure-property-relationship and facilitate to select the structural properties which produce a target bandgap.
nanoGe is a prestigious brand of successful science conferences that are developed along the year in different areas of the world since 2009. Our worldwide conferences cover cutting-edge materials topics like perovskite solar cells, photovoltaics, optoelectronics, solar fuel conversion, surface science, catalysis and two-dimensional materials, among many others.
Previously nanoGe Spring Meeting (NSM) and nanoGe Fall Meeting (NFM), MATSUS is a multiple symposia conference focused on a broad set of topics of advanced materials preparation, their fundamental properties, and their applications, in fields such as renewable energy, photovoltaics, lighting, semiconductor quantum dots, 2-D materials synthesis, charge carriers dynamics, microscopy and spectroscopy semiconductors fundamentals, etc.
International Conference on Hybrid and Organic Photovoltaics
International Conference on Hybrid and Organic Photovoltaics (HOPV) is celebrated yearly in May. The main topics are the development, function and modeling of materials and devices for hybrid and organic solar cells. The field is now dominated by perovskite solar cells but also other hybrid technologies, as organic solar cells, quantum dot solar cells, and dye-sensitized solar cells and their integration into devices for photoelectrochemical solar fuel production.
Asia-Pacific International Conference on Perovskite, Organic Photovoltaics and Optoelectronics
The main topics of the Asia-Pacific International Conference on Perovskite, Organic Photovoltaics and Optoelectronics (IPEROP) are discussed every year in Asia-Pacific for gathering the recent advances in the fields of material preparation, modeling and fabrication of perovskite and hybrid and organic materials. Photovoltaic devices are analyzed from fundamental physics and materials properties to a broad set of applications. The conference also covers the developments of perovskite optoelectronics, including light-emitting diodes, lasers, optical devices, nanophotonics, nonlinear optical properties, colloidal nanostructures, photophysics and light-matter coupling.
The International Conference on Perovskite Thin Film Photovoltaics Perovskite Photonics and Optoelectronics (NIPHO) is the best place to hear the latest developments in perovskite solar cells as well as on recent advances in the fields of perovskite light-emitting diodes, lasers, optical devices, nanophotonics, nonlinear optical properties, colloidal nanostructures, photophysics and light-matter coupling.