Formation Thermodynamics, Stability, and Decomposition Pathways of CsPbX3 (X = Cl, Br, I) Photovoltaic Materials

2020 ◽  
Vol 124 (7) ◽  
pp. 4252-4260 ◽  
Author(s):  
Dmitry S. Tsvetkov ◽  
Maxim O. Mazurin ◽  
Vladimir V. Sereda ◽  
Ivan L. Ivanov ◽  
Dmitry A. Malyshkin ◽  
...  
Keyword(s):  
Photovoltaic Materials ◽  
Formation Thermodynamics

scholarly journals Noise-Assisted Discord-Like Correlations in Light-Harvesting Photosynthetic Complexes

2021 ◽  
Vol 3 (2) ◽  
pp. 262-271
Author(s):  
Pablo Reséndiz-Vázquez ◽  
Ricardo Román-Ancheyta ◽  
Roberto León-Montiel
Keyword(s):  
Potential Role ◽  
Energy Transport ◽  
Light Harvesting ◽  
Quantum Correlations ◽  
Transport Processes ◽  
Quantum Evolution ◽  
Light Harvesting Complexes ◽  
Transport Efficiency ◽  
Photovoltaic Materials ◽  
Photosynthetic Complexes

Transport phenomena in photosynthetic systems have attracted a great deal of attention due to their potential role in devising novel photovoltaic materials. In particular, energy transport in light-harvesting complexes is considered quite efficient due to the balance between coherent quantum evolution and decoherence, a phenomenon coined Environment-Assisted Quantum Transport (ENAQT). Although this effect has been extensively studied, its behavior is typically described in terms of the decoherence’s strength, namely weak, moderate or strong. Here, we study the ENAQT in terms of quantum correlations that go beyond entanglement. Using a subsystem of the Fenna–Matthews–Olson complex, we find that discord-like correlations maximize when the subsystem’s transport efficiency increases, while the entanglement between sites vanishes. Our results suggest that quantum discord is a manifestation of the ENAQT and highlight the importance of beyond-entanglement correlations in photosynthetic energy transport processes.

scholarly journals 7-Bromo-[1,2,5]selenadiazolo[3,4-d]pyridazin-4(5H)-one

Molbank ◽  
10.3390/m1229 ◽  
2021 ◽  
Vol 2021 (2) ◽  
pp. M1229
Author(s):  
Timofey N. Chmovzh ◽  
Oleg A. Rakitin
Keyword(s):  
Mass Spectrometry ◽  
Heterocyclic System ◽  
High Resolution Mass Spectrometry ◽  
Uv Spectroscopy ◽  
Hydrolysis Product ◽  
Selenium Dioxide ◽  
Biologically Active ◽  
Photovoltaic Materials ◽  
Organic Photovoltaic Materials ◽  
Ir And Uv Spectroscopy

New heterocyclic systems containing 1,2,5-chalcogenadiazoles are of great interest for the creation of organic photovoltaic materials and biologically active compounds. In this communication, 3,6-dibromopyridazine-4,5-diamine was investigated in reaction with selenium dioxide in order to obtain 4,7-dibromo-[1,2,5]selenadiazolo[3,4-d]pyridazine. We found that 7-bromo-[1,2,5]selenadiazolo[3,4-d]pyridazin-4(5H)-one, the first representative of the new heterocyclic system, was isolated as a hydrolysis product of the corresponding 4,7-dibromoderivative. The structure of the newly synthesized compound was established by means of elemental analysis, high-resolution mass spectrometry, 1H, 13C NMR, IR and UV spectroscopy, and mass spectrometry.

scholarly journals A machine learning platform for the discovery of materials

2021 ◽  
Vol 13 (1) ◽  
Author(s):  
Carl E. Belle ◽  
Vural Aksakalli ◽  
Salvy P. Russo
Keyword(s):  
Machine Learning ◽  
Density Functional ◽  
Gw Approximation ◽  
Dft Methods ◽  
Functional Theory ◽  
Unit Cell Size ◽  
Learning Platform ◽  
Photovoltaic Materials ◽  
Wide Range ◽  
Quantum Espresso

AbstractFor photovoltaic materials, properties such as band gap $$E_{g}$$ E g are critical indicators of the material’s suitability to perform a desired function. Calculating $$E_{g}$$ E g is often performed using Density Functional Theory (DFT) methods, although more accurate calculation are performed using methods such as the GW approximation. DFT software often used to compute electronic properties includes applications such as VASP, CRYSTAL, CASTEP or Quantum Espresso. Depending on the unit cell size and symmetry of the material, these calculations can be computationally expensive. In this study, we present a new machine learning platform for the accurate prediction of properties such as $$E_{g}$$ E g of a wide range of materials.

scholarly journals Towards the choice of concentrated solar power and photovoltaic materials for Moroccan conditions

2020 ◽  
Author(s):  
Sanae Naamane ◽  
Abdelouahed Chbihi ◽  
Sofia Boukheir ◽  
Mustapha Mouadine ◽  
Khadija Tahri ◽  
...  
Keyword(s):  
Solar Power ◽  
Concentrated Solar Power ◽  
Photovoltaic Materials

Understanding and Promoting Molecular Interactions and Charge Transfer in Dye-Mediated Hybrid Photovoltaic Materials

2014 ◽  
Vol 118 (44) ◽  
pp. 25374-25391 ◽  
Author(s):  
Tamar Segal-Peretz ◽  
Justin P. Jahnke ◽  
Alexander Berenson ◽  
Lior Neeman ◽  
Dan Oron ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Molecular Interactions ◽  
Photovoltaic Materials
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