Tuning the electronic structure properties of MoS2 monolayers with carbon doping

Literature Information

Publication Date 2019-05-08
DOI 10.1039/C9CP00980A
Impact Factor 3.676
Authors

Wiliam Ferreira da Cunha, Ramiro Marcelo dos Santos, Rafael Timóteo de Sousa Júnior, Renato Batista Santos, Geraldo Magela e Silva, Luiz Antônio Ribeiro Júnior


View Original

Abstract

The structural and electronic properties of MoS2 sheets doped with carbon line domains are theoretically investigated through density functional theory calculations. It is primarily studied how the system's electronic properties change when different domain levels are considered. These changes are also reflected in the geometry of the system, which acquires new properties when compared to the pristine structure. We predict, both qualitative and quantitatively, how the energy gap changes as a function of domain types. Strikingly, the band structure for the doped system shows semiconducting behavior with an indirect-bandgap, which is narrower than the one for bulk MoS2. This is an important feature as far as gap tuning engineering is concerned. It has a profound impact on the applicability of these systems in electronic devices, where an indirect bandgap favors the quantum yield efficiency.

Related Literature

Electrons, excitons and hydrogen bonding: electron-promoted desorption from molecular ice surfaces

Demian Marchione, Martin R. S. McCoustra

2016-10-17 Paper

DOI: 10.1039/C6CP05814K

On the origin of the great rigidity of self-assembled diphenylalanine nanotubes

Pavel Zelenovskiy, Igor Kornev, Semen Vasilev

2016-10-13 Communication

DOI: 10.1039/C6CP04337B

Microscopic investigations of site and functional selectivity of triazole for CO2 capture and catalytic applications

Reda Boulmène, Muthuramalingam Prakash, Majdi Hochlaf

2016-10-07 Paper

DOI: 10.1039/C6CP04650A

Magnetic anisotropy of a CoII single ion magnet with distorted trigonal prismatic coordination: theory and experiment

Karin Fink, Valeriu Mereacre, Christopher E. Anson

2016-10-11 Paper

DOI: 10.1039/C6CP03157A

Enhanced thermoelectric properties of SnSe polycrystals via texture control

Di Wu, Yue-Xing Chen, Tingting Wu, Jiaqing He

2016-10-26 Paper

DOI: 10.1039/C6CP06466C

The spectral heterogeneity and size distribution of the carbon dots derived from time-resolved fluorescence studies

Ying-Feng Hsu, Yu-Hsun Chen, Chih-Wei Chang

2016-10-06 Paper

DOI: 10.1039/C6CP05813B

Chemical vapor deposition-prepared sub-nanometer Zr clusters on Pd surfaces: promotion of methane dry reforming

Xue-Rong Shi, Norbert Köpfle, Dmitry Y. Zemlyanov, Axel Knop-Gericke, Michael Hävecker, Bernhard Klötzer, Simon Penner

2016-11-08 Paper

DOI: 10.1039/C6CP07197J

Extensive H-atom abstraction from benzoate by OH-radicals at the air–water interface

Shinichi Enami, Michael R. Hoffmann, Agustín J. Colussi

2016-11-02 Paper

DOI: 10.1039/C6CP06652F

Planarity and multiple components promote organic photovoltaic efficiency by improving electronic transport

Matthew B. Goldey, Daniel Reid, Juan de Pablo, Giulia Galli

2016-09-09 Paper

DOI: 10.1039/C6CP04999K

A new, double-inversion mechanism of the F− + CH3Cl SN2 reaction in aqueous solution

Peng Liu, Dunyou Wang, Yulong Xu

2016-10-31 Paper

DOI: 10.1039/C6CP06195H

You might also like

Compound Q&A

What precautions should be taken when handling 2-Chloro-1,2-bis(4-methylphenyl)ethanone (CAS: 71193-32-3)?

When handling 2-Chloro-1,2-bis(4-methylphenyl)ethanone (CAS: 71193-32-3), it is ...

71193-32-32-Chloro-1,2-bis(4-m...
Compound Q&A

What industries use 4-Ethoxy-3-(5-methyl-4-oxo-7-propyl-1,4-dihydroimidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride (CAS: 224789-26-8)?

4-Ethoxy-3-(5-methyl-4-oxo-7-propyl-1,4-dihydroimidazo[5,1-f][1,2,4]triazin-2-yl...

224789-26-84-Ethoxy-3-(5-methyl...
Compound Q&A

How should Methyl 3-Oxo-4-Androsten-17-Carboxylate (CAS: 2681-55-2) be stored?

Methyl 3-Oxo-4-Androsten-17-Carboxylate (CAS: 2681-55-2) should be stored in a c...

2681-55-2Methyl 3-Oxo-4-Andro...
Compound Q&A

What are the main uses of (R)-3-Amino-4-(3-hexylphenylamino)-4-oxobutylphosphonic acid (CAS: 909725-61-7)?

(R)-3-Amino-4-(3-hexylphenylamino)-4-oxobutylphosphonic acid is primarily used i...

909725-61-7(R)-3-Amino-4-(3-hex...
Compound Q&A

What regulatory guidelines apply to 2-Methyl-2-propanyl 3-amino-3-carbamoyl-1-azetidinecarboxylate (CAS: 1254120-14-3)?

2-Methyl-2-propanyl 3-amino-3-carbamoyl-1-azetidinecarboxylate (CAS: 1254120-14-...

1254120-14-32-Methyl-2-propanyl ...
Compound Q&A

Are there alternatives to (E)-4-(tert-Butoxy)-4-oxobut-2-enoic acid (CAS: 135355-96-3) in synthesis?

There are alternative reagents that can be used in synthesis instead of (E)-4-(t...

135355-96-3(E)-4-(tert-Butoxy)-...
Compound Q&A

What are the physical and chemical properties of [2-(3-Chlorophenyl)-1,3-thiazol-4-yl]methanol (CAS: 121202-20-8)?

[2-(3-Chlorophenyl)-1,3-thiazol-4-yl]methanol (CAS: 121202-20-8) is a crystallin...

121202-20-8[2-(3-Chlorophenyl)-...
166249-17-8Methyl (2S)-[(4S)-2,...
Compound Q&A

What is the market or research trend for 1-Bromo-2-isocyanatoethane (CAS: 42865-19-0)?

The market for 1-Bromo-2-isocyanatoethane (CAS: 42865-19-0) is driven by its use...

42865-19-01-Bromo-2-isocyanato...
Compound Q&A

What are the main uses of 4-Nitro-D-phenylalanine hydrochloride (CAS: 147065-06-3)?

4-Nitro-D-phenylalanine hydrochloride (CAS: 147065-06-3) is primarily used in re...

147065-06-34-Nitro-D-phenylalan...

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.