Two-dimensional stable transition metal carbides (MnC and NbC) with prediction and novel functionalizations

Literature Information

Publication Date 2018-09-10
DOI 10.1039/C8CP04541K
Impact Factor 3.676
Authors

Yina Huang, Baolin Wang, Qiangqiang Meng, Lele Fan, Qinfang Zhang


View Original

Abstract

In this paper, manganese carbide (MnC) and niobium carbide (NbC) are predicted as stable monolayer metallic materials, whose Young's moduli are 50.06 N m−1 and 44.07 N m−1, respectively. The ab initio molecular dynamics (AIMD) results show that both MnC and NbC could hold their structure up to 1000 K, showing favorable thermal properties. These monolayers also show good properties for promising application in Li ion batteries because of their high specific capacities and low diffusion barriers. The MnC monolayer is ferromagnetic and the Curie temperature simulated by the Monte-Carlo method is about 205 K. The electronic band of MnC shows a metal to half-metal transition by passivation of Cl or Br atoms, and the functionalization methods also cause the metallic NbC monolayer to exhibit the quantum spin Hall effect (QSHE). These novel transition metal carbide monolayers hold great promise for 2D spintronic and electronic device applications.

Related Literature

Osmolyte induced protein stabilization: modulation of associated water dynamics might be a key factor

Kuldeep Singh Negi, Nilimesh Das, Tanmoy Khan, Pratik Sen

2023-11-27 Paper

DOI: 10.1039/D3CP03357K

Book and software reviews

2002-04-04 News

DOI: 10.1039/B202897M

Enhanced electrocatalytic hydrogen evolution from nitrogen plasma-tailored MoS2 nanostructures

You Li, Yi Wan, Jiamin Yao, Hongqian Zheng, Xi Wang, Xuan Liu, Bo Ouyang, Chengxi Huang, Kaiming Deng, Erjun Kan

2023-11-03 Paper

DOI: 10.1039/D3CP04951E

Contents list

2023-11-29 Front/Back Matter

DOI: 10.1039/D3CP90239K

Role of electron and hole doping in the NdNi1−xVxO3 nanostructure

Raktima Basu, Reshma Kumawat, Mrinmay Sahu, Abu Bakkar Miah, Partha Mitra, Goutam Dev Mukherjee

2023-11-03 Paper

DOI: 10.1039/D3CP01409F

Diary of conferences and courses

News

DOI: 10.1039/B207883J

Diary of conferences and courses

News

DOI: 10.1039/B211103A

Hole-transporting interlayers based on pyrazine-containing conjugated polymers for perovskite solar cells

D. S. Zamoretskov, I. E. Kuznetsov, M. M. Tepliakova, D. K. Sagdullina, V. G. Kurbatov, A. G. Nasibulin, A. V. Akkuratov

2023-11-09 Paper

DOI: 10.1039/D3CP04533A

Density functional theory study of crown ether–magnesium complexes: from a solvated ion to an ion trap

Branislav Milovanović, Milena Petković

2023-11-27 Paper

DOI: 10.1039/D3CP03991A

You might also like

Compound Q&A

Are there alternatives to 1-(4-Chlorophenyl)-N-hydroxymethanimine (CAS: 3848-36-0) in synthesis?

When considering alternatives to 1-(4-Chlorophenyl)-N-hydroxymethanimine (CAS: 3...

3848-36-01-(4-Chlorophenyl)-N...
Compound Q&A

How is 3-(4-Bromophenyl)-5-(2-fluorophenyl)-1,2,4-oxadiazole (CAS: 419553-16-5) typically synthesized?

3-(4-Bromophenyl)-5-(2-fluorophenyl)-1,2,4-oxadiazole is synthesized through a m...

419553-16-53-(4-Bromophenyl)-5-...
Compound Q&A

How is 5-Chloro-2-(4-chlorophenyl)-4-methyl-6-[3-(1-piperidinyl)propoxy]pyrimidine (CAS: 1639220-19-1) typically synthesized?

5-Chloro-2-(4-chlorophenyl)-4-methyl-6-[3-(1-piperidinyl)propoxy]pyrimidine (CAS...

1639220-19-15-Chloro-2-(4-chloro...
Compound Q&A

What industries use 2-Chloro-4-(difluoromethoxy)pyridine (CAS: 1206978-15-5)?

2-Chloro-4-(difluoromethoxy)pyridine is used in the pharmaceutical industry for ...

1206978-15-52-Chloro-4-(difluoro...
Compound Q&A

What regulatory guidelines apply to 3-Chloro-6-methylpyridazine (CAS: 1121-79-5)?

3-Chloro-6-methylpyridazine (CAS: 1121-79-5) is classified under the Globally Ha...

1121-79-53-Chloro-6-methylpyr...
Compound Q&A

Are there alternatives to Methyl 4,5-dimethyl-2-nitrobenzoate in synthesis?

Several alternatives can be used in the synthesis of Methyl 4,5-dimethyl-2-nitro...

90922-74-0Methyl 4,5-dimethyl-...
Compound Q&A

Are there alternatives to (2E,2'E)-3,3'-(1,4-Phenylene)bisacrylaldehyde in synthesis?

Alternatives to (2E,2'E)-3,3'-(1,4-Phenylene)bisacrylaldehyde include other acry...

63405-68-5(2E,2'E)-3,3'-(1,4-P...
Compound Q&A

What is 3-Amino-5-chloropyridin-2-ol hydrochloride (CAS: 1261906-29-9)?

3-Amino-5-chloropyridin-2-ol hydrochloride is an organic compound with the CAS n...

1261906-29-93-Amino-5-chloropyri...
Compound Q&A

What precautions should be taken when handling 6,7-Difluoro-2,3-dihydro-4H-chromen-4-one (CAS: 1092349-93-3)?

When handling 6,7-Difluoro-2,3-dihydro-4H-chromen-4-one, it is essential to wear...

1092349-93-36,7-Difluoro-2,3-dih...

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.