Thickness-dependent anisotropic transport of phonons and charges in few-layered PdSe2
Literature Information
Kai-Cheng Zhang, Lin-Yuan Cheng, Chen Shen, Yong Liu, Yan Zhu
So far, layered PdSe2 has attracted much attention due to its completely tunable band-gap with varying layer numbers, yet the thickness-dependent transporting properties have been rarely studied. We have systematically studied the electronic structures, phonon and charge transport properties, and thermoelectric properties of few-layered (from 1L to 4L) and bulk PdSe2 by first-principles calculations and Boltzmann transport theory. As the thickness increases, the energy levels of band edges relative to 4s of selenium move oppositely due to their different bonding states, leading to the power-law decrease of the band-gap. Meanwhile, the electron effective mass decreases rapidly while the hole effective mass increases significantly compared with those unperturbed. Calculations on elastic constants reveal that both bulk and few-layered PdSe2 are mechanically stable, and the bulk is ductile with a Poisson's ratio of 0.27. The shifts of Raman active modes with respect to the thickness as well as their Gruneisen parameters are analyzed and the underlying physics is discussed. At room temperature, the thermal conductivities of the bulk are 7.7, 10.1 and 0.9 W m−1 K−1 along the a, b and c axes, respectively. It is found that the low-frequency modes (<2.0 THz) contribute about 80% of in-plane thermal conductivities. Due to the enhanced contribution from the ZA mode, the thermal conductivity of few-layered PdSe2 is much larger than that of the bulk. The ZA mode is mainly scattered by itself and the Umklapp scattering dominates in the process as the thickness increases. Calculations on charge transport reveal that the electron mobility increases from 2.5–13.2 (1L) to 121.9–167.8 (4L) cm2 V−1 s−1 with the decreasing anisotropy μb/μa, while the hole mobility remains to be ∼20 cm2 V−1 s−1, which is in good agreement with the experimental results. Calculations on the thermoelectric properties reveal that the ZT value as well as the power factor increases largely as the thickness increases and it gets to be optimum for the triple layer. Interestingly, the transport of electrons and phonons is decoupled along the out-of-plane direction, which makes bulk PdSe2 exhibit good thermoelectric performance along the c axis.
Recommended Journals

Ferroelectrics

Accounts of Chemical Research

Anti-Corrosion Methods and Materials

Advances in Colloid and Interface Science

Chemistry of Natural Compounds

Cement and Concrete Research

Chemical & Pharmaceutical Bulletin

Canadian Metallurgical Quarterly

Bulletin of the Chemical Society of Japan

Chemistry of Heterocyclic Compounds
Related Literature
Template controlled synthesis of a coordinated [11]ane-P2CNHC macrocycle
Oliver Kaufhold, Andreas Stasch, Peter G. Edwards, F. Ekkehardt Hahn
DOI: 10.1039/B617033A
Use of porous anodic alumina membranes as a nanometre-diameter column for high performance liquid chromatography
Tomohisa Yamashita, Shuji Kodama, Mikiya Ohto, Eriko Nakayama, Nobutaka Takayanagi, Tomoko Kemmei, Norio Teramae, Yukio Saito
DOI: 10.1039/B615369K
Nitrogen-doped magnetic carbon nanoparticles as catalyst supports for efficient recovery and recycling
Hyeonseok Yoon, Sungrok Ko, Jyongsik Jang
DOI: 10.1039/B616660A
57Fe Mössbauer spectroscopy predicts superstructure for K0.08[CuII(N,N′app)Cl]2[FeIII(CN)6]·0.92H3O·3H2O
Uday Mukhopadhyay, C. Matthias Grunert, Joachim Kusz, Sergey Reiman, P. Gütlich, Ivan Bernal
DOI: 10.1039/B615130B
Miniaturizing chemistry and biology in microdroplets
Bernard T. Kelly, Jean-Christophe Baret, Andrew D. Griffiths
DOI: 10.1039/B616252E
New insights into the mechanism of asymmetric hydrogenation catalysed by monophosphonite–rhodium complexes
Ilya D. Gridnev, Cheng Fan, Paul G. Pringle
DOI: 10.1039/B617705K
Nanocrystalline mesoporous palladium activated tin oxide thin films as room-temperature hydrogen gas sensors
Ralf Köhn, George Xomeritakis
DOI: 10.1039/B700029D
Human frataxin: iron and ferrochelatase binding surface
Krisztina Z. Bencze, Taejin Yoon, César Millán-Pacheco, Patrick B. Bradley, Nina Pastor, J. A. Cowan, Timothy L. Stemmler
DOI: 10.1039/B703195E
Twisted oxygen-containing oligosilanes—unprecedented examples of σ–n mixed conjugated systems
Clemens Krempner, Ralf Ludwig, Anke Flemming, Ralf Miethchen, Martin Köckerling
DOI: 10.1039/B618438C
You might also like
What precautions should be taken when handling 2-Chloro-1,2-bis(4-methylphenyl)ethanone (CAS: 71193-32-3)?
When handling 2-Chloro-1,2-bis(4-methylphenyl)ethanone (CAS: 71193-32-3), it is ...
What industries use 4-Ethoxy-3-(5-methyl-4-oxo-7-propyl-1,4-dihydroimidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride (CAS: 224789-26-8)?
4-Ethoxy-3-(5-methyl-4-oxo-7-propyl-1,4-dihydroimidazo[5,1-f][1,2,4]triazin-2-yl...
How should Methyl 3-Oxo-4-Androsten-17-Carboxylate (CAS: 2681-55-2) be stored?
Methyl 3-Oxo-4-Androsten-17-Carboxylate (CAS: 2681-55-2) should be stored in a c...
What are the main uses of (R)-3-Amino-4-(3-hexylphenylamino)-4-oxobutylphosphonic acid (CAS: 909725-61-7)?
(R)-3-Amino-4-(3-hexylphenylamino)-4-oxobutylphosphonic acid is primarily used i...
What regulatory guidelines apply to 2-Methyl-2-propanyl 3-amino-3-carbamoyl-1-azetidinecarboxylate (CAS: 1254120-14-3)?
2-Methyl-2-propanyl 3-amino-3-carbamoyl-1-azetidinecarboxylate (CAS: 1254120-14-...
Are there alternatives to (E)-4-(tert-Butoxy)-4-oxobut-2-enoic acid (CAS: 135355-96-3) in synthesis?
There are alternative reagents that can be used in synthesis instead of (E)-4-(t...
What are the physical and chemical properties of [2-(3-Chlorophenyl)-1,3-thiazol-4-yl]methanol (CAS: 121202-20-8)?
[2-(3-Chlorophenyl)-1,3-thiazol-4-yl]methanol (CAS: 121202-20-8) is a crystallin...
What is the market or research trend for Methyl (2S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]{[(4-methylphenyl)sulfonyl]oxy}acetate (CAS: 166249-17-8)?
The market and research trends for Methyl (2S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4...
What is the market or research trend for 1-Bromo-2-isocyanatoethane (CAS: 42865-19-0)?
The market for 1-Bromo-2-isocyanatoethane (CAS: 42865-19-0) is driven by its use...
What are the main uses of 4-Nitro-D-phenylalanine hydrochloride (CAS: 147065-06-3)?
4-Nitro-D-phenylalanine hydrochloride (CAS: 147065-06-3) is primarily used in re...
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.


![(1R)-3-Bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one structure (1R)-3-Bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one structure](https://static.chemtradehub.com/structs/102/10293-06-8-dd8a.webp)

