Thermoelectric performance of ZrNX (X = Cl, Br and I) monolayers
Literature Information
Nina Ge, Xinzhong Wang
A low thermal conductivity and a high power factor are essential for efficient thermoelectric materials. The lattice thermal conductivity can be reduced by reducing the dimensions of the materials, thus improving the thermoelectric performance. In this work, the electronic, carrier and phonon transport and the thermoelectric properties of ZrNX (X = Cl, Br, and I) monolayers were investigated using density functional theory and Boltzmann transport theory. The electronic and phonon transport show anisotropic properties. The thermal conductivities are 20.8, 14.6 and 12.4 W m−1 K−1 at room temperature along the y-direction for the ZrNCl, ZrNBr, and ZrNI monolayers, respectively. Combining the low lattice thermal conductivity and the high power factor results in an excellent thermoelectric performance of the ZrNX monolayers. The thermoelectric figure of merit of ZrNX monolayers can reach magnitudes of ∼0.49–3.15 by optimal hole and electron concentrations between 300 and 700 K. ZrNX monolayers with high ZT values for n- and p-type materials would thus be novel, promising candidate 2D thermoelectric materials for heat–electricity conversion.
Related Literature
What kind of neutral halogen bonds can be modulated by solvent effects?
Dan Shen, Peifeng Su, Wei Wu
DOI: 10.1039/C8CP05358H
Theoretical aspects in structural distortion and the electronic properties of lithium peroxide under high pressure
Komsilp Kotmool, Suttichai Assabumrungrat
DOI: 10.1039/C7CP07293G
Enhanced basepair dynamics pre-disposes protein-assisted flips of key bases in DNA strand separation during transcription initiation
Neeladri Sekhar Roy, Subrata Debnath, Abhijit Chakraborty, Prasenjit Chakraborty, Indrani Bera, Raka Ghosh, Nanda Ghoshal, Saikat Chakrabarti, Siddhartha Roy
DOI: 10.1039/C8CP01119B
Reply to ‘Comment on “Angstrom-scale probing of paramagnetic centers location in nanodiamonds by 3He NMR at low temperatures”’ by A. Shames, V. Osipov and A. Panich, Phys. Chem. Chem. Phys. 2018, 20, DOI: 10.1039/c8cp03331e
Vyacheslav Kuzmin, Kajum Safiullin, Gleb Dolgorukov, Andrey Stanislavovas, Egor Alakshin, Sergei Orlinskii, Alexander Klochkov
DOI: 10.1039/C8CP05801F
Necessary and sufficient conditions for the successful three-phase photocatalytic reduction of CO2 by H2O over heterogeneous photocatalysts
DOI: 10.1039/C7CP07783A
Multianalytical approach for surface- and tip-enhanced infrared spectroscopy study of a molecule–metal conjugate: deducing its adsorption geometry
E. Pięta, C. Paluszkiewicz, W. M. Kwiatek
DOI: 10.1039/C8CP05587D
Fluctuations of random walks in critical random environments
Yousof Mardoukhi, Ralf Metzler
DOI: 10.1039/C8CP03212B
Connectivity-driven bi-thermoelectricity in heteroatom-substituted molecular junctions
Sara Sangtarash, Hatef Sadeghi, Colin J. Lambert
DOI: 10.1039/C8CP00381E
You might also like
What are the main uses of 1-(3-Aminophenyl)-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-(2-pyridinyl)-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]urea (CAS: 155412-88-7)?
This compound is mainly used as an intermediate in the synthesis of antipsychoti...
How should waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 19132-12-8) be handled?
Waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 191...
What regulatory guidelines apply to 2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 2007919-81-3)?
2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 20079...
What is N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0)?
N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0) is a chemical compound with...
What is 5-Chloro-2-hydroxybenzoic acid (CAS: 321-14-2)?
5-Chloro-2-hydroxybenzoic acid, also known as 5-chlorosalicylic acid, is an arom...
What precautions should be taken when handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6)?
When handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6), it is important to u...
What are the physical and chemical properties of Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid (CAS: 281655-32-1)?
Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid is a white crystalline solid ...
What are the main uses of 4-Amino-5-bromo-2-pyridinecarboxylic acid (CAS: 1363381-01-4)?
4-Amino-5-bromo-2-pyridinecarboxylic acid is primarily used as a precursor in th...
What precautions should be taken when handling (S)-tert-butyl 2-((2-(4-bromophenyl)-2-oxoethyl)carbamoyl)pyrrolidine-1-carboxylate (CAS: 1007881-98-2)?
Handling this compound should be done with personal protective equipment (PPE) i...
What precautions should be taken when handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one (CAS: 688363-73-7)?
When handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one, use prop...
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.














