Atomically thin NiB6 monolayer: a robust Dirac material

Literature Information

Publication Date 2018-11-28
DOI 10.1039/C8CP05778H
Impact Factor 3.676
Authors

Xiao Tang, Weiguo Sun, Cheng Lu, Liangzhi Kou, Changfeng Chen


View Original

Abstract

Two-dimensional (2D) Dirac materials have attracted extensive research interest due to their high carrier mobility and ballistic charge transport, and they hold great promise for next-generation nanoscale devices. Here, we report a computational discovery of a stable 2D Dirac material, an NiB6 monolayer, which is identified by an extensive structure search, and its dynamic and thermal stabilities are confirmed by phonon and ab initio molecular dynamics (AIMD) simulations. This monolayer structure possesses anisotropic elastic properties with a Young's modulus of 189 N m−1, which is higher than that of phosphorene or silicene. Electronic band calculations reveal a double Dirac cone feature near the Fermi level with a high Fermi velocity of 8.5 × 105 m s−1, and the results are robust against external strains. We also propose two possible synthesis approaches based on a stable Ni4B8+ precursor or by embedding Ni atoms into the δ4 boron framework. The present findings offer a strong physics basis for the design and synthesis of a novel 2D Dirac material.

Related Literature

Geometric and electronic properties of gold clusters doped with a single oxygen atom

Xun-Lei Ding, Heng-Lu Liao, Yi-Ming Chen, Dan Wang, Ya-Ya Wang

2016-09-27 Paper

DOI: 10.1039/C6CP05595H

A new sodiation–desodiation mechanism of the titania-based negative electrode for sodium-ion batteries

Changsheng Ding, Toshiyuki Nohira, Rika Hagiwara

2016-10-31 Paper

DOI: 10.1039/C6CP05944A

Contrasting reactions of hydrated electron and formate radical with 2-thio analogues of cytosine and uracil

Kavanal P. Prasanthkumar, Juan R. Alvarez-Idaboy, Pavitra V. Kumar, Beena G. Singh, K. Indira Priyadarsini

2016-09-29 Paper

DOI: 10.1039/C6CP04483B

Confinement effects on the properties of Janus dimers

Leandro B. Krott

2016-09-14 Paper

DOI: 10.1039/C6CP05821C

Getting excited: challenges in quantum-classical studies of excitons in polymeric systems

Behnaz Bagheri, Björn Baumeier, Mikko Karttunen

2016-07-18 Paper

DOI: 10.1039/C6CP02944B

Enhancing cycling durability of Li-ion batteries with hierarchical structured silicon–graphene hybrid anodes

Melanie J. Loveridge, Michael J. Lain, Qianye Huang, Chaoying Wan, Alexander J. Roberts, George S. Pappas, Rohit Bhagat

2016-10-21 Paper

DOI: 10.1039/C6CP06788C

Calculating binding free energies of host–guest systems using the AMOEBA polarizable force field

David R. Bell, Rui Qi, Zhifeng Jing, Jin Yu Xiang, Christopher Mejias, Michael J. Schnieders, Jay W. Ponder, Pengyu Ren

2016-05-19 Paper

DOI: 10.1039/C6CP02509A

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.