Probing the local interface properties at a graphene–MoSe2 in-plane lateral heterostructure: an ab initio study

Literature Information

Publication Date 2018-06-21
DOI 10.1039/C8CP02343C
Impact Factor 3.676
Authors

Roberto H. Miwa


View Original

Abstract

We report a theoretical study of the local interface properties at a graphene–MoSe2 (G–MoSe2) in-plane lateral heterostructure. Using a combination of first-principles density functional theory (DFT) calculations and simulations of X-ray Absorption Near-Edge Structure (XANES) spectroscopy at the C K-edge, we examined different local interface arrangements. The simulated XANES signal from interface carbon atoms showed new features compared to the pristine graphene region, which provides a way of identifying different chemical environments and/or geometries of the local interface in the G–MoSe2 lateral hybrid system. Our results also revealed that the local electronic and magnetic properties are dependent on the interface atomic structure, where metallic, semiconductor or half-metallic character was achieved at the G–MoSe2 interface. These findings indicate the great potential of 2D lateral heterojunctions for nanoelectronic and spintronic applications.

Related Literature

Coarse-grained force-field for large scale molecular dynamics simulations of polyacrylamide and polyacrylamide-gels based on quantum mechanics

Andres Jaramillo-Botero, Xue-hai Ju, William A. Goddard, III

2021-04-28 Paper

DOI: 10.1039/D0CP05767C

An experimental investigation of light emission produced in the process of positronium formation in matter

M. Pietrow, R. Zaleski, A. Wagner, P. Słomski, E. Hirschmann, R. Krause-Rehberg, M. O. Liedke, M. Butterling, D. Weinberger

2021-04-30 Paper

DOI: 10.1039/D1CP00755F

Contrasting the EXAFS obtained under air and H2 environments to reveal details of the surface structure of Pt–Sn nanoparticles

Haoliang Huang, Verónica Celorrio, Diego Gianolio, Christopher Hardacre, Dan J. L. Brett, Andrea E. Russell

2021-05-11 Paper

DOI: 10.1039/D1CP00979F

Effects of doping high-valence transition metal (V, Nb and Zr) ions on the structure and electrochemical performance of LIB cathode material LiNi0.8Co0.1Mn0.1O2

Yan-Hui Chen, Jing Zhang, Yi Li, Yong-Fan Zhang, Shu-Ping Huang, Wei Lin

2021-04-13 Paper

DOI: 10.1039/D1CP00426C

Interaction topologies of the S⋯O chalcogen bond: the conformational equilibrium of the cyclohexanol⋯SO2 cluster

Rizalina T. Saragi, Marcos Juanes, Gang Feng, Alberto Lesarri

2021-04-14 Paper

DOI: 10.1039/D1CP00997D

Site-selective soft X-ray absorption as a tool to study protonation and electronic structure of gas-phase DNA

Xin Wang, Sivasudhan Rathnachalam, Klaas Bijlsma, Wen Li, Ronnie Hoekstra, Markus Kubin, Martin Timm, Bernd von Issendorff, Vicente Zamudio-Bayer, Shirin Faraji, Thomas Schlathölter

2021-05-10 Paper

DOI: 10.1039/D1CP01014J

Capturing the dynamic association between a tris-dipicolinate lanthanide complex and a decapeptide: a combined paramagnetic NMR and molecular dynamics exploration

Sandrine Denis-Quanquin, Alessio Bartocci, Florence Szczepaniak, Francois Riobé, Olivier Maury, Nicolas Giraud

2021-03-15 Paper

DOI: 10.1039/D0CP06570F

Inside front cover

2021-05-19 Cover

DOI: 10.1039/D1CP90106K

A kinetic model of thin-film fluorescent sensors for strategies to enhance chemical selectivity

Iain A. Campbell, Graham A. Turnbull

2021-04-29 Paper

DOI: 10.1039/D1CP00835H

You might also like

Compound Q&A

How should waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3) be handled?

Waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3...

898825-89-3N-Methoxy-N-methyl-1...
Compound Q&A

How should N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine (CAS: 1318338-47-4) be stored?

N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine should be stored in a tightly sealed c...

1318338-47-4N-(4-Biphenylyl)dibe...
Compound Q&A

What is the market or research trend for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1)?

The market for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1) is...

1713-07-13-Acetamido-5-amino-...
Compound Q&A

How should Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) be stored?

Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) ...

61820-03-9Benzyl 2-O-acetyl-3,...
Compound Q&A

What regulatory guidelines apply to 2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3)?

2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3) is regulated under the Glob...

438050-52-32-Ethylpiperazine di...
Compound Q&A

What regulatory guidelines apply to 1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 119462-56-5)?

1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 11946...

119462-56-51,1'-[1,3-Phenyleneb...
Compound Q&A

Are there alternatives to 5-Fluoro-2-(1-pyrrolidinyl)pyridine (CAS: 1287217-79-1) in synthesis?

Several alternatives can be used in the synthesis of 5-Fluoro-2-(1-pyrrolidinyl)...

1287217-79-15-Fluoro-2-(1-pyrrol...
Compound Q&A

What precautions should be taken when handling 6-Bromoimidazo[1,2-a]pyridin-8-amine (CAS: 676371-00-9)?

When handling 6-Bromoimidazo[1,2-a]pyridin-8-amine, it is important to wear appr...

676371-00-96-Bromoimidazo[1,2-a...
Compound Q&A

Are there alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochloride (CAS: 1049740-22-8) in synthesis?

Alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochlo...

1049740-22-8(2S,4R)-4-(4-Nitrobe...

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 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.