Impacts of defects on the mechanical and thermal properties of SiC and GeC monolayers
Literature Information
Kai Ren, Lei Huang, Huabing Shu, Guoqiang Zhang, Weihua Mu, Huanping Zhang, Huasong Qin, Gang Zhang
Defect engineering has been considered as an effective way for controlling the heat transport properties of two-dimensional materials. In this work, the effects of point vacancies and grain boundaries on the mechanical and thermal performances of SiC and GeC monolayers are investigated systematically by molecular dynamics calculations. The failure strength in SiC and GeC is decreased by introducing vacancies at room temperature, and the stress–strain relationship can be tuned significantly by different kinds of vacancies. When the grain boundary of 21.78° is applied, the maximal fracture strengths can be as large as 27.56% for SiC and 23.56% for GeC. Also, the thermal properties of the two monolayers show a remarkable dependence on the vacancies and grain boundaries. The high vacancy density in SiC and GeC can induce disordered heat flow and the C/Ge point defect is crucial for thermal conductivity regulation for the Si/GeC monolayer. More importantly, the SiC and GeC monolayers with a grain boundary of 5.09° show excellent interfacial thermal conductance. Our findings are of great importance in understanding SiC and GeC monolayers and seeking their potential applications.
Related Literature
Ag+-induced photoluminescence enhancement in lanthanide post-functionalized MOFs and Ag+ sensing
Nana Sun, Bing Yan
DOI: 10.1039/C7CP00631D
Effects of electrostatic interaction on the properties of ionic liquids correlated with the change of free volume
Zhengjian Chen, Yanan Huo, Panfeng Long, Hujun Shen, Jong-Min Lee
DOI: 10.1039/C6CP08876G
Eu3+-Doped Y3−xNdxAl3O12 garnet: synthesis and structural investigation
L. Pavasaryte, A. Katelnikovas, V. Klimavicius, V. Balevicius, A. Krajnc, G. Mali, J. Plavec, A. Kareiva
DOI: 10.1039/C6CP07723D
Controlling adsorption and passivation properties of bovine serum albumin on silica surfaces by ionic strength modulation and cross-linking
DOI: 10.1039/C7CP01310H
Interpretation of Tolman electronic parameters in the light of natural orbitals for chemical valence
G. Attilio Ardizzoia, Stefano Brenna
DOI: 10.1039/C6CP07793E
Ionic conductivity and mixed-ion effect in mixed alkali metaphosphate glasses
Jefferson Esquina Tsuchida, Fabio Aparecido Ferri
DOI: 10.1039/C6CP07876A
Simultaneous covalent and noncovalent carbon nanotube/Ag3PO4 hybrids: new insights into the origin of enhanced visible light photocatalytic performance
Wei-Qing Huang, Zhong Xie, Wangyu Hu, Ping Peng, Gui-Fang Huang
DOI: 10.1039/C6CP08853H
Valence band dispersion measurements of perovskite single crystals using angle-resolved photoemission spectroscopy
Congcong Wang, Benjamin R. Ecker, Haotong Wei, Jinsong Huang, Jian-Qiao Meng, Yongli Gao
DOI: 10.1039/C6CP07176G
Conformational structures of jet-cooled acetaminophen–water clusters: a gas phase spectroscopic and computational study
Ahreum Min, Ahreum Ahn, Cheol Joo Moon, Ji Hoon Lee, Yeon Guk Seong, Seong Keun Kim, Myong Yong Choi
DOI: 10.1039/C6CP06863D
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.













![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)
