Elementary processes and limiting factors in hybrid polymer/nanoparticle solar cells

Borchert, Holger

doi:10.1039/c0ee00181c

Cited by 83 publications

(64 citation statements)

References 153 publications

(272 reference statements)

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“…The band gaps of the assynthesized CZTS sample and that annealed at temperatures of 450, 500 and 550°C were found to be 1.79, 1.64, 1.55 and 1.44 eV, respectively. It is known that E g,nano -the band gap energy of semiconductor nanocrystals -increases with decrease in the particle size [42]: b E g,bulk is the band gap energy of bulk material, μ is the reduced mass of the electron-hole pair, D is the particle size. The increase in the band gap energy of a nanocrystalline semiconductor is…”

Section: Resultsmentioning

confidence: 99%

Properties and characterization of CZTS nanoparticles prepared by microwave heating irradiation

Grincienė¹,

Pakštas²,

Giraitis³

et al. 2018

chemija

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Cu 2 ZnSnS 4 (CZTS) nanoparticles suitable for solar cell absorber fabrication were synthesized by the microwave-assisted heating method. The influence of the reaction temperature, the temperature increase duration and post-annealing temperature on the chemical composition, crystallographic structure, phase purity and optical properties of CZTS nanocrystals has been investigated by means of XRD, Raman spectroscopy, scanning (SEM) and transmission electron microscopies (TEM), EDX and UV-Vis spectroscopies. The chemical composition of the CZTS nanoparticles synthesized at a temperature of 250°C and the temperature increase duration of 10 min are almost stoichiometric. The post-annealing process of CZTS has been investigated by means of the in situ XRD method. The results obtained point to the presence of a pure CZTS phase after annealing of the synthesized powder at a temperature of 550°C. The direct band gap energy (E g ) of the CZTS nanoparticles obtained depends on the post-annealing temperature and reaches nearly 1.5 eV at 550°C.

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Section: Resultsmentioning

confidence: 99%

Properties and characterization of CZTS nanoparticles prepared by microwave heating irradiation

Grincienė¹,

Pakštas²,

Giraitis³

et al. 2018

chemija

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“…The key parameters for the improvement of OPVs are essentially known, however, engineering materials which combine all these features is a hard problem [45][46][47][48][49]. Traditional experimental development is largely based on empirical intuition or experience within a certain family of systems, and only a few examples can be studied per year due to long turnaround times of synthesis and characterization [50].…”

Section: The Harvard Clean Energy Projectmentioning

confidence: 99%

The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid

Hachmann

Olivares‐Amaya

Atahan-Evrenk

et al. 2011

J. Phys. Chem. Lett.

589

565

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This perspective article introduces the Harvard Clean Energy Project (CEP), a theory-driven search for the next generation of organic solar cell materials. We give a broad overview of its setup and infrastructure, present first results, and outline upcoming developments.CEP has established an automated, high-throughput, in silico framework to study potential candidate structures for organic photovoltaics. The current project phase is concerned with the characterization of millions of molecular motifs using first-principles quantum chemistry. The scale of this study requires a correspondingly large computational resource which is provided by distributed volunteer computing on IBM's World Community Grid. The results are compiled and analyzed in a reference database and will be made available for public use. In addition to finding specific candidates with certain properties, it is the goal of CEP to illuminate and understand the structure-property relations in the domain of organic electronics. Such insights can open the door to a rational and systematic design of future high-performance materials. The computational work in CEP is tightly embedded in a collaboration with experimentalists, who provide valuable input and feedback to the project.

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“…Further details of these elementary processes and their limiting factors have been described extensively in the literature. [17][18][19] The parameters which determine the overall efficiency of the energy conversion process in a solar cell are examined in terms of its current-voltage (i.e., power) characteristics. 20,21 The power conversion efficiency (PCE) is defined as the percentage of the ratio of power output (P out ), to power input (P in ).…”

Section: Bulk-heterojunction Solar Cellsmentioning

confidence: 99%

Accelerated computational discovery of high-performance materials for organic photovoltaics by means of cheminformatics

Olivares‐Amaya

Amador‐Bedolla

Hachmann

et al. 2011

Energy Environ. Sci.

180

166

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In this perspective we explore the use of strategies from drug discovery, pattern recognition, and machine learning in the context of computational materials science. We focus our discussion on the development of donor materials for organic photovoltaics by means of a cheminformatics approach. These methods enable the development of models based on molecular descriptors that can be correlated to the important characteristics of the materials. Particularly, we formulate empirical models, parametrized using a training set of donor polymers with available experimental data, for the important current-voltage and efficiency characteristics of candidate molecules. The descriptors are readily computed which allows us to rapidly assess key quantities related to the performance of organic photovoltaics for many candidate molecules. As part of the Harvard Clean Energy Project, we use this approach to quickly obtain an initial ranking of its molecular library with 2.6 million candidate compounds. Our method reveals molecular motifs of particular interest, such as the benzothiadiazole and thienopyrrole moieties, which are present in the most promising set of molecules.

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Elementary processes and limiting factors in hybrid polymer/nanoparticle solar cells

Cited by 83 publications

References 153 publications

Properties and characterization of CZTS nanoparticles prepared by microwave heating irradiation

Properties and characterization of CZTS nanoparticles prepared by microwave heating irradiation

The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid

Accelerated computational discovery of high-performance materials for organic photovoltaics by means of cheminformatics

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