In- and Ga-based inorganic double perovskites with direct bandgaps for photovoltaic applications
Literature Information
Jun Dai, Liang Ma, Minggang Ju, Jinsong Huang
Double perovskites in the form of A2B′B′′X6 (A = Cs, B′ = Ag, B′′ = Bi) have been reported as potential alternatives to lead-containing organometal trihalide perovskites. However, all double perovskites synthesized to date exhibit indirect bandgaps >1.95 eV, which are undesirable for photovoltaic and optoelectronic applications. Herein, we report a comprehensive computer-aided screening of In- and Ga-based double perovskites for potential photovoltaic applications. To this end, several preconditions are implemented for the screening of optimal candidates, which include structural stability, electronic bandgaps, and optical absorption. Importantly, four In- and Ga-based double perovskites are identified to possess direct bandgaps within the desirable range of 0.9–1.6 eV for photovoltaic applications. Dominant optical absorption of the four double perovskites is found to be in the UV range. The structural and thermal stability of the four double perovskites are examined using both the empirical Goldschmidt ratio and convex-hull calculations. Only Cs2AgInBr6 is predicted to be thermodynamically stable.
Related Literature
Ring-expansion cationic polymerization of vinyl ethers
Makoto Ouchi, Hajime Kammiyada, Mitsuo Sawamoto
DOI: 10.1039/C7PY00638A
Green chain-shattering polymers based on a self-immolative azobenzene motif
DOI: 10.1039/C5PY01937K
Fabrication of multi-stimuli responsive supramolecular hydrogels based on host–guest inclusion complexation of a tadpole-shaped cyclodextrin derivative with the azobenzene dimer
Xing Wang, Juan Wang
DOI: 10.1039/C7PY00698E
The hydrolytic behavior of N,N′-(dimethylamino)ethyl acrylate-functionalized polymeric stars
Marianne S. Rolph, Anaïs Pitto-Barry, Rachel K. O'Reilly
DOI: 10.1039/C7PY00219J
ADMET and TAD chemistry: a sustainable alliance
L. Vlaminck, K. De Bruycker, O. Türünç, F. E. Du Prez
DOI: 10.1039/C6PY01144F
Insight into the polymerization mechanism of photoinduced step transfer-addition & radical-termination (START) polymerizations
Tianchi Xu, Lifen Zhang, Zhenping Cheng, Xiulin Zhu
DOI: 10.1039/C7PY00709D
Thermosensitive spontaneous gradient copolymers with block- and gradient-like features
Ihor Kulai, Jens Ulbrich, Ramiro Guerrero-Santos, Mathias Destarac, Simon Harrisson
DOI: 10.1039/C7PY00495H
You might also like
What are the main uses of 4-Nitrophenyl phosphate disodium salt hexahydrate (CAS: 333338-18-4)?
4-Nitrophenyl phosphate disodium salt hexahydrate is primarily used as a substra...
What are the main uses of 2-(Trifluoromethyl)-1,3-oxazole-4-carboxylic Acid (CAS: 1060816-01-4)?
2-(Trifluoromethyl)-1,3-oxazole-4-carboxylic Acid (CAS: 1060816-01-4) is widely ...
How should 2-Fluoro-4-biphenylcarboxylic acid (CAS: 137045-30-8) be stored?
2-Fluoro-4-biphenylcarboxylic acid should be stored in a cool, dry place at room...
What industries use Prednisolone-21-Carboxylic Acid (CAS: 61549-70-0)?
Prednisolone-21-Carboxylic Acid is primarily used in the pharmaceutical industry...
How should 4-(Hydrazinomethyl)-1,2,3-benzenetriol (CAS: 3614-72-0) be stored?
4-(Hydrazinomethyl)-1,2,3-benzenetriol (CAS: 3614-72-0) should be stored in a co...
What industries use 4-Amino-1-methyl-1H-pyrazole-5-carboxylic acid hydrochloride (CAS: 92534-70-8)?
4-Amino-1-methyl-1H-pyrazole-5-carboxylic acid hydrochloride (CAS: 92534-70-8) i...
What regulatory guidelines apply to dehydropachymic acid (CAS: 77012-31-8)?
Dehydropachymic acid (CAS: 77012-31-8) is regulated by various agencies. It fall...
What is the market or research trend for 6-[(2,2-Dimethylpropanoyl)amino]nicotinic acid (CAS: 898561-66-5)?
The market and research trends for 6-[(2,2-Dimethylpropanoyl)amino]nicotinic aci...
How should 1,10-Phenanthroline-2,9-dicarbaldehyde (CAS: 57709-62-3) be stored?
1,10-Phenanthroline-2,9-dicarbaldehyde should be stored in a cool, dry place awa...
How is 5-Carbamoyl-11-oxo-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate (CAS: 113952-21-9) typically synthesized?
5-Carbamoyl-11-oxo-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate can be synt...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














