Fundamental insights into the electronic structure of zigzag MoS2 nanoribbons

Physical Chemistry Chemical Physics : PCCP
Shansheng Yu, Weitao Zheng

Abstract

The structural and electronic properties of zigzag MoS2 nanoribbons are investigated using first-principles density functional theory. Our models are motivated by the experimental observations, in which both Mo edges are terminated by S atoms. Our calculations show that the edge can introduce some extra states into the energy gap, which lead nanoribbons to exhibit a metallic characteristic. Such extra states around the Fermi level are flat or dispersed. Through detailed analyses, we identify and discriminate them based on the major contributors. By applying an external transverse electric field, Eext the extra states around the Fermi level can shift apparently, especially for those attributed to Mo-edge atoms. It can be explained by the charge redistribution in the MoS2 nanoribbons due to Eext. In addition, the nanoribbon can be changed from metal to an n/p-type semiconductor according to different edge hydrogenation. After full edge hydrogenation, we observe a characteristic of anti-bonding orbitals between H and S atoms at the Mo-edge. Interestingly, the energy of anti-bonding orbitals and electric conductivity of nanoribbons can be tailored by Eext. The results suggest a strategy controlling the performance of MoS2 for hydro...Continue Reading

References

Oct 15, 1996·Physical Review. B, Condensed Matter·G Kresse, J Furthmüller
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Oct 4, 2000·Physical Review Letters·S HelvegF Besenbacher
Nov 3, 2001·Physical Review Letters·M V BollingerF Besenbacher
Oct 23, 2004·Science·K S NovoselovA A Firsov
Apr 14, 2005·Journal of the American Chemical Society·Berit HinnemannJens K Nørskov
Jul 20, 2005·Proceedings of the National Academy of Sciences of the United States of America·K S NovoselovA K Geim
Nov 17, 2006·Nature·Young-Woo SonSteven G Louie
Aug 7, 2007·Physical Review Letters·Melinda Y HanPhilip Kim
Jun 26, 2009·Journal of the American Chemical Society·Yafei LiZhongfang Chen
Jul 22, 2009·Nanotechnology·A R Botello-MéndezH Terrones
Mar 17, 2010·Nano Letters·Andrea SplendianiFeng Wang
Apr 16, 2010·Chemical Communications : Chem Comm·Pilar Amo-OchoaFélix Zamora
Sep 11, 2010·Journal of the American Chemical Society·Zhiyong WangSumio Iijima
Jan 15, 2011·Physical Review Letters·Kin Fai MakTony F Heinz
Feb 1, 2011·Nature Nanotechnology·B RadisavljevicA Kis
Mar 2, 2011·Physical Chemistry Chemical Physics : PCCP·Deepthi Jose, Ayan Datta
Aug 24, 2011·Advanced Materials·Michael NaguibMichel W Barsoum
Jan 28, 2012·ACS Nano·Michael NaguibMichel W Barsoum
May 2, 2012·ACS Nano·Kapildeb DoluiStefano Sanvito
Mar 21, 2013·Nature Chemistry·Manish ChhowallaHua Zhang
Nov 13, 2013·Accounts of Chemical Research·Deepthi Jose, Ayan Datta
Oct 9, 2014·Angewandte Chemie·Hristiyan A AleksandrovKonstantin M Neyman
Oct 18, 2012·The Journal of Physical Chemistry Letters·Liangzhi KouThomas Frauenheim
Aug 16, 2012·The Journal of Physical Chemistry Letters·Yafei LiZhongfang Chen
Sep 4, 2015·The Journal of Physical Chemistry. C, Nanomaterials and Interfaces·Long ZhangYang Zhao

❮ Previous
Next ❯

Citations

May 26, 2016·Physical Chemistry Chemical Physics : PCCP·Wei WeiBaibiao Huang
Mar 24, 2020·Chemistry : a European Journal·Yuman Sayed-Ahmad-Baraza, Chris Ewels
Aug 12, 2017·Nano Letters·Qu ChenJamie H Warner
May 8, 2018·The Journal of Physical Chemistry Letters·Junga Ryou, Yong-Sung Kim

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.