Anisotropic thermal expansion of SnSe from first-principles calculations based on Grüneisen's theory

Literature Information

Publication Date 2017-05-15
DOI 10.1039/C7CP00815E
Impact Factor 3.676
Authors

Gang Liu, Jian Zhou, Hui Wang


View Original

Abstract

Based on Grüneisen's theory, the elastic properties and thermal expansion of bulk SnSe with the Pnma phase are investigated by using first-principles calculations. Our numerical results indicate that the linear thermal expansion coefficient along the a direction is smaller than the one along the b direction, while the one along the c direction shows a significant negative value, even at high temperature. The numerical results are in good accordance with experimental results. In addition, generalized and macroscopic Grüneisen parameters are also presented. It is also found that SnSe possesses negative Possion's ratio. The contributions of different phonon modes to NTE along the c direction are investigated, and it is found that the two modes which make the most important contributions to NTE are transverse vibrations perpendicular to the c direction. Finally, we analyze the relation of elastic constants to negative thermal expansion, and demonstrate that negative thermal expansion can also occur even with all positive macroscopic Grüneisen parameters.

Related Literature

Facile synthesis of 2,3-benzodiazepines using one-pot two-step phosphate-assisted acylation–hydrazine cyclization reactions

Akinari Sumita, Yuko Otani, Tomohiko Ohwada

2018-05-09 Paper

DOI: 10.1039/C8OB00708J

Figure-eight arylene ethynylene macrocycles: facile synthesis and specific binding behavior toward Hg2+

Hui Nie, Qian-Hui Li, Siqi Zhang, Chuan-Ming Wang, Wen-Hui Lin, Ke Deng, Li-Jin Shu, Qing-Dao Zeng, Jun-Hua Wan

2021-09-29 Research Article

DOI: 10.1039/D1QO00812A

Photoredox-catalyzed 2,2,2-trifluoroethylation and 2,2-difluoroethylation of alkenes with concomitant introduction of a quinoxalin-2(1H)-one moiety

Xiu Yang, Wei-Dong Meng, Xiu-Hua Xu, Yangen Huang

2021-10-05 Research Article

DOI: 10.1039/D1QO01170G

A convergent strategy towards febrifugine and related compounds

T. M. M. Maiden, N. Mbelesi, P. A. Procopiou, S. Swanson, J. P. A. Harrity

2018-05-15 Paper

DOI: 10.1039/C8OB00935J

Chemical tools for the generation and detection of singlet oxygen

2018-04-24 Review Article

DOI: 10.1039/C8OB00504D

Mechanistic insights into the rhodium-catalyzed aryl C–H carboxylation

DeGuang Liu, ZheYuan Xu, MingQiang Liu, Yao Fu

2021-12-07 Research Article

DOI: 10.1039/D1QO01560E

Homolysis/mesolysis of alkoxyamines activated by chemical oxidation and photochemical-triggered radical reactions at room temperature

Gérard Audran, Mitchell T. Blyth, Michelle L. Coote, Georg Gescheidt, Micael Hardy, Jeffrey Havot, Maxence Holzritter, Samuel Jacoutot, Jean-Patrick Joly, Sylvain R. A. Marque, Tataye Moussounda Moussounda Koumba, Dmytro Neshchadin, Enzo Vaiedelich

2021-10-14 Research Article

DOI: 10.1039/D1QO01276B

Nickel-catalyzed electrochemical reductive relay cross-coupling of alkyl halides with alkyl carboxylic acids

Cong Ma, Dong Liu, Hui Qiu, Bin Cheng, Tian-Sheng Mei

2021-10-07 Research Article

DOI: 10.1039/D1QO01219C

Asymmetric cycloisomerization/[3 + 2] cycloaddition for the synthesis of chiral spiroisobenzofuran-1,3′-pyrrolidine derivatives

Pei Dong, Long Chen, Zhendong Yang, Shunxi Dong, Xiaoming Feng

2021-10-08 Research Article

DOI: 10.1039/D1QO01194D

Tetra-substituted furans by a gold-catalysed tandem C(sp3)–H alkynylation/oxy-alkynylation reaction

Chunyu Han, Xianhai Tian, Lina Song, Yaowen Liu

2021-10-05 Research Article

DOI: 10.1039/D1QO01401C

You might also like

Compound Q&A

What industries use (1R,3S)-1,3-Cyclopentanediol (CAS: 16326-97-9)?

(1R,3S)-1,3-Cyclopentanediol finds applications in various industries. In the ph...

16326-97-9(1R,3S)-1,3-Cyclopen...
Compound Q&A

What precautions should be taken when handling N'-[4-(Dimethylamino)phenyl]-N,N-dimethyl-1,4-benzenediamine (CAS: 637-31-0)?

When handling N'-[4-(Dimethylamino)phenyl]-N,N-dimethyl-1,4-benzenediamine, it i...

637-31-0N'-[4-(Dimethylamino...
Compound Q&A

Are there alternatives to 5-(2,4-Difluorophenyl)-2-methoxypyrimidine (CAS: 1352318-16-1) in synthesis?

There are several alternatives to 5-(2,4-Difluorophenyl)-2-methoxypyrimidine in ...

1352318-16-15-(2,4-Difluoropheny...
Compound Q&A

What regulatory guidelines apply to 1-(3-Methoxyphenoxy)propan-2-ol (CAS: 382141-68-6)?

1-(3-Methoxyphenoxy)propan-2-ol (CAS: 382141-68-6) must comply with the Globally...

382141-68-61-(3-Methoxyphenoxy)...
Compound Q&A

Is Tetrodotoxin Citrate (CAS: 18660-81-6) safe?

Tetrodotoxin Citrate is extremely dangerous and should be handled with extreme c...

18660-81-6Tetrodotoxin Citrate
Compound Q&A

What are the main uses of 2-Methyl-2-propanyl [(1R,3S)-3-hydroxycyclopentyl]carbamate (CAS: 225641-84-9)?

2-Methyl-2-propanyl [(1R,3S)-3-hydroxycyclopentyl]carbamate (CAS: 225641-84-9) i...

225641-84-92-Methyl-2-propanyl ...
Compound Q&A

How should waste containing 4-(2-Hydroxyhexafluoroisopropyl)Benzoic Acid (CAS: 16261-80-6) be handled?

Waste containing 4-(2-Hydroxyhexafluoroisopropyl)Benzoic Acid (CAS: 16261-80-6) ...

16261-80-64-(2-Hydroxyhexafluo...
Compound Q&A

How is 2-Methyl-2-proanyl {(2S)-1-[(benzyloxy)amino]-3-hydroxy-3-methyl-1-oxo-2-butanyl}carbamate (CAS: 102507-19-7) typically synthesized?

2-Methyl-2-proanyl {(2S)-1-[(benzyloxy)amino]-3-hydroxy-3-methyl-1-oxo-2-butanyl...

102507-19-72-Methyl-2-propanyl ...
Compound Q&A

What is Benzeneethanamine, α-ethyl-, hydrochloride (1:1) (CAS: 20735-15-3)?

Benzeneethanamine, α-ethyl-, hydrochloride (1:1) is an organic compound with the...

20735-15-3Benzeneethanamine, α...
Compound Q&A

Are there alternatives to 3-{(E)-[4-(Dimethylamino)phenyl]diazenyl}benzoic acid (CAS: 20691-84-3) in synthesis?

In the synthesis of compounds similar to 3-{(E)-[4-(Dimethylamino)phenyl]diazeny...

20691-84-33-{(E)-[4-(Dimethyla...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

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.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.