Intrinsic defects in B-site columnar-ordered halide double perovskites Cs2AgPdBr5
Literature Information
Wenjun Chu, Xinbo Ma, Zhenyu Li
Cs2AgPdBr5 is a new type of double perovskite with one-dimensional electronic dimensionality, which is expected to be a promising candidate of photovoltaic materials. Considering that defects usually exist in real materials, in this study, we investigate the intrinsic defect properties of Cs2AgPdBr5 from first principles. First, the phase diagram of Cs2AgPdBr5 is calculated. It turns out that its thermodynamic stable region is small, suggesting that the growth conditions should be carefully controlled to obtain high-quality samples. By systematically investigating the Fermi-level pinning behavior, we find that p-type Cs2AgPdBr5 can be obtained at an Ag-poor condition. At the same time, Pd2+i and Pd1+Ag are the only two deep-level recombination centers at 300 K. Therefore, if possible, the amount of palladium should be relatively small in the synthesis process. Our study provides guidance to obtain high-performance Cs2AgPdBr5 materials for photovoltaic applications.
Related Literature
Selective-releasing-affected lubricant mechanism of a self-assembled MoS2/Mo–S–C nanoperiod multilayer film sliding in diverse atmospheres
J. Xu, T. F. He, L. Q. Chai, L. Qiao, X. Q. Zhang, P. Wang, W. M. Liu
DOI: 10.1039/C6CP08356K
A velocity map imaging study of the photodissociation of the methyl iodide cation
S. Marggi Poullain, D. V. Chicharro, L. Rubio-Lago, L. Bañares
DOI: 10.1039/C7CP00319F
Spectroscopic evidence for the origin of odd–even effects in self-assembled monolayers and effects of substrate roughness
Jian Liu, Ian D. Tevis, Richard S. Andino, Christina M. Miller, Lawrence D. Ziegler, Xin Chen
DOI: 10.1039/C6CP07580K
Capturing the multiscale dynamics of membrane protein complexes with all-atom, mixed-resolution, and coarse-grained models
Chenyi Liao, Xiaochuan Zhao, Jiyuan Liu, Severin T. Schneebeli, John C. Shelley, Jianing Li
DOI: 10.1039/C7CP00200A
Spectroscopic and microscopic investigations of tautomerization in porphycenes: condensed phases, supersonic jets, and single molecule studies
P. Fita, L. Grill, A. Listkowski, H. Piwoński, S. Gawinkowski, M. Pszona, J. Sepioł, E. Mengesha, T. Kumagai
DOI: 10.1039/C6CP07955E
A DFT+U investigation of hydrogen adsorption on the LaFeO3(010) surface
Isaac W. Boateng, Richard Tia, Evans Adei, Nelson Y. Dzade
DOI: 10.1039/C6CP08698E
Evidence for photosensitised hydrogen production from water in the absence of precious metals, redox-mediators and co-catalysts
S. Salzl, M. Ertl, G. Knör
DOI: 10.1039/C6CP07725K
In search of the best DFT functional for dealing with organic anionic species
José L. Borioni, Marcelo Puiatti, D. Mariano A. Vera, Adriana B. Pierini
DOI: 10.1039/C6CP06163J
Importance of polyelectrolyte modification for rectifying the ionic current in conically shaped nanochannels
Hou-Hsueh Wu, Chih-Yuan Lin, Shiojenn Tseng
DOI: 10.1039/C6CP07693A
Drug–DNA complexation as the key factor in photosensitized thymine dimerization
M. Consuelo Cuquerella, Virginie Lhiaubet-Vallet, Miguel A. Miranda, Francisco Bosca
DOI: 10.1039/C6CP08485K
You might also like
How should 2-Methylbenzene-1,4-diamine dihydrochloride (CAS: 615-45-2) be stored?
2-Methylbenzene-1,4-diamine dihydrochloride (CAS: 615-45-2) should be stored in ...
Is (1S,4S)-2,5-Diazabicyclo[2.2.1]heptane dihydrobromide (CAS: 132747-20-7) safe?
(1S,4S)-2,5-Diazabicyclo[2.2.1]heptane dihydrobromide is generally considered sa...
What industries use (6-Chloropyridazin-3-YL)methanamine (CAS: 871826-15-2)?
(6-Chloropyridazin-3-YL)methanamine finds applications in the pharmaceutical ind...
What are the main uses of 2-Fluoro-3-methylphenol (CAS: 77772-72-6)?
2-Fluoro-3-methylphenol is primarily used in the synthesis of pharmaceuticals, p...
What precautions should be taken when handling 3-Methoxy-4-nitrobenzonitrile (CAS: 177476-75-4)?
When handling 3-Methoxy-4-nitrobenzonitrile, it is important to wear appropriate...
What precautions should be taken when handling 1,3-Oxazolo[4,5-b]pyridine-2(3H)-thione (CAS: 211949-57-4)?
When handling 1,3-Oxazolo[4,5-b]pyridine-2(3H)-thione (CAS: 211949-57-4), it is ...
What regulatory guidelines apply to 4-Ethynylbenzamide (CAS: 90347-86-7)?
4-Ethynylbenzamide (CAS: 90347-86-7) falls under various regulatory guidelines i...
What are the main uses of 3-(2-Ethylphenyl)-2-thioxo-4-imidazolidinone (CAS: 186822-57-1)?
3-(2-Ethylphenyl)-2-thioxo-4-imidazolidinone is primarily used as an intermediat...
What is (2-Fluoro-6-methoxyphenyl)acetic acid (CAS: 500912-19-6)?
(2-Fluoro-6-methoxyphenyl)acetic acid, also known as 4-fluoro-3-methoxybenzoic a...
What is the market or research trend for 2-[4-(Hydroxymethyl)phenoxy]ethanol (CAS: 102196-18-9)?
Market trends for 2-[4-(Hydroxymethyl)phenoxy]ethanol (CAS: 102196-18-9) indicat...
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.










![1-Benzyl-1,7-diazaspiro[4.4]nonane dihydrochloride structure 1-Benzyl-1,7-diazaspiro[4.4]nonane dihydrochloride structure](https://static.chemtradehub.com/structs/115/1159822-71-5-0320.webp)

![(1R,6R)-6-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)-3-cyclohexene-1-carboxylic acid structure (1R,6R)-6-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)-3-cyclohexene-1-carboxylic acid structure](https://static.chemtradehub.com/structs/865/865689-24-3-5fef.webp)

![trans-2-{[(Tert-butoxy)carbonyl]amino}cyclobutane-1-carboxylic acid structure trans-2-{[(Tert-butoxy)carbonyl]amino}cyclobutane-1-carboxylic acid structure](https://static.chemtradehub.com/structs/951/951173-25-4-27cd.webp)