The role of copper in the thermal conductivity of thermoelectric oxychalcogenides: do lone pairs matter?
Literature Information
P. Vaqueiro, R. A. R. Al Orabi, G. Guélou, A. V. Powell, R. I. Smith, J.-P. Song, D. Wee, M. Fornari
Understanding the underlying mechanisms that suppress thermal conduction in solids is of paramount importance for the targeted design of materials for thermal management and thermoelectric energy conversion applications. Bismuth copper oxychalcogenides, BiOCuQ (Q = Se, Te), are highly crystalline thermoelectric materials with an unusually low lattice thermal conductivity of ∼0.5 Wm−1 K−1, a value normally found in amorphous materials. Here we unveil the origin of the unusual thermal transport properties of these phases. First principles calculations of the vibrational properties combined with analysis of in-situ neutron diffraction data, demonstrate that weak bonding of copper atoms within the structure leads to an unexpected vibrational mode at low frequencies, which is likely to be a major contributor to the low thermal conductivity of these materials. In addition, we show that anharmonicity and the large Grüneisen parameter in these oxychalcogenides are mainly related to the low frequency copper vibrations, rather than to the Bi3+ lone pairs.
Related Literature
Fe-Catalyzed tandem cyclization for the synthesis of 3-nitrofurans from homopropargylic alcohols and Al(NO3)3·9H2O
Ting Wang, Yong Jiang, Yanyan Wang, Rulong Yan
DOI: 10.1039/C8OB01184B
Synthesis of two novel [18F]fluorobenzene-containing radiotracers via spirocyclic iodonium ylides and positron emission tomography imaging of translocator protein (18 kDa) in ischemic brain
Masayuki Fujinaga, Katsushi Kumata, Yiding Zhang, Akiko Hatori, Tomoteru Yamasaki, Wakana Mori, Lin Xie, Ming-Rong Zhang
DOI: 10.1039/C8OB01700J
Assignment of absolute configuration of a chiral phenyl-substituted dihydrofuroangelicin
Gennaro Pescitelli, Nina Berova, Tom L. Xiao, Roman V. Rozhkov, Richard C. Larock, Daniel W. Armstrong
DOI: 10.1039/B207652G
Total synthesis of (±)-rhazinal, an alkaloidal spindle toxin from Kopsia teoi
Martin G. Banwell, Alison J. Edwards, Jason A. Smith, Ernest Hamel, Pascal Verdier-Pinard
DOI: 10.1039/B209992F
Fluorinated triazole-containing sphingosine analogues. Syntheses and in vitro evaluation as SPHK inhibitors
Margarita Escudero-Casao, Adrià Cardona, Raúl Beltrán-Debón, Yolanda Díaz, M. Isabel Matheu, Sergio Castillón
DOI: 10.1039/C8OB01867G
d-/l-Isothymidine incorporation in the core sequence of aptamer BC15 enhanced its binding affinity to the hnRNP A1 protein
Liyu Li, Kunfeng Li, Guangpu Zhang, Yuan Ma, Baobin Cai, Shaohua Li, Hongmei Ding, Jiali Deng, Xiyan Nan, Jing Sun, Yun Wu, Ningsheng Shao, Lihe Zhang, Zhenjun Yang
DOI: 10.1039/C8OB01454J
Synthesis of 1,3-dithiol-2-ones as proligands related to molybdopterin
Ben Bradshaw, David Collison, C. David Garner, John A. Joule
DOI: 10.1039/B209217D
You might also like
Is 6-(3-Fluorophenyl)picolinic acid (CAS: 887982-40-3) safe?
6-(3-Fluorophenyl)picolinic acid is generally considered safe for laboratory use...
What industries use (3R)-3-Pyrrolidinol (CAS: 2799-21-5)?
(3R)-3-Pyrrolidinol is used in the pharmaceutical industry as a precursor for dr...
What precautions should be taken when handling (4R,5R)-4,5-Diethoxycarbonyl-2,2-dimethyldioxolane (CAS: 59779-75-8)?
When handling (4R,5R)-4,5-Diethoxycarbonyl-2,2-dimethyldioxolane (CAS: 59779-75-...
How is 1-(6-Chloroimidazo[1,2-b]pyridazin-3-yl)ethanone (CAS: 90734-71-7) typically synthesized?
1-(6-Chloroimidazo[1,2-b]pyridazin-3-yl)ethanone is often synthesized via a mult...
What is the market or research trend for N-Ethyl-3,4-dimethylbenzylamine (CAS: 39180-83-1)?
The market for N-Ethyl-3,4-dimethylbenzylamine (CAS: 39180-83-1) remains steady,...
What is Tert-butyl 3-(pyrrolidin-1-yl)azetidine-1-carboxylate (CAS: 1019008-21-9)?
Tert-butyl 3-(pyrrolidin-1-yl)azetidine-1-carboxylate is a chemical compound wit...
What regulatory guidelines apply to 1-Bromo-3-chloro-2,4-dimethoxybenzene (CAS: 1228956-93-1)?
1-Bromo-3-chloro-2,4-dimethoxybenzene (CAS: 1228956-93-1) falls under the classi...
Is 8-Bromo-2-methyl-3,4-dihydroisoquinolin-1(2H)-one (CAS: 1368622-07-4) safe?
The safety of 8-Bromo-2-methyl-3,4-dihydroisoquinolin-1(2H)-one (CAS: 1368622-07...
Is Benzyl [(3S)-2,6-dioxo-3-piperidinyl]carbamate (CAS: 22785-43-9) safe?
Benzyl [(3S)-2,6-dioxo-3-piperidinyl]carbamate is generally safe when handled wi...
How should 1-{[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl}pyrrolidine (CAS: 928657-21-0) be stored?
1-{[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl}pyrrolidine s...
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.










![[4-Chloro-3-(diethylcarbamoyl)phenyl]boronic acid structure [4-Chloro-3-(diethylcarbamoyl)phenyl]boronic acid structure](https://static.chemtradehub.com/structs/871/871332-68-2-0e3b.webp)



