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Title: Controlling the magnetic and optical responses of a MoS 2 monolayer by lanthanide substitutional doping: a first-principles study

Abstract

The absorption spectrum and TDOS of lanthanide doped MoS 2for theE-field parallel and perpendicular to thexy-plane.

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3];  [4]; ORCiD logo [2]
  1. Natural Resources and Environment; Council for Scientific and Industrial Research; Pretoria; South Africa
  2. Department of Physics and Astronomy; West Virginia University; Morgantown; USA
  3. Physics Department; University of South Africa; 0003 Pretoria; South Africa
  4. Department of Physics and Space Science; The Technical University of Kenya; Nairobi; Kenya
Publication Date:
Research Org.:
West Virginia Univ., Morgantown, WV (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1539875
DOE Contract Number:  
SC0016176
Resource Type:
Journal Article
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Volume: 19; Journal Issue: 37; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
Chemistry; Physics

Citation Formats

Ouma, Cecil N. M., Singh, Sobhit, Obodo, Kingsley O., Amolo, George O., and Romero, Aldo H. Controlling the magnetic and optical responses of a MoS 2 monolayer by lanthanide substitutional doping: a first-principles study. United States: N. p., 2017. Web. doi:10.1039/c7cp03160b.
Ouma, Cecil N. M., Singh, Sobhit, Obodo, Kingsley O., Amolo, George O., & Romero, Aldo H. Controlling the magnetic and optical responses of a MoS 2 monolayer by lanthanide substitutional doping: a first-principles study. United States. https://doi.org/10.1039/c7cp03160b
Ouma, Cecil N. M., Singh, Sobhit, Obodo, Kingsley O., Amolo, George O., and Romero, Aldo H. Sun . "Controlling the magnetic and optical responses of a MoS 2 monolayer by lanthanide substitutional doping: a first-principles study". United States. https://doi.org/10.1039/c7cp03160b.
@article{osti_1539875,
title = {Controlling the magnetic and optical responses of a MoS 2 monolayer by lanthanide substitutional doping: a first-principles study},
author = {Ouma, Cecil N. M. and Singh, Sobhit and Obodo, Kingsley O. and Amolo, George O. and Romero, Aldo H.},
abstractNote = {The absorption spectrum and TDOS of lanthanide doped MoS2for theE-field parallel and perpendicular to thexy-plane.},
doi = {10.1039/c7cp03160b},
url = {https://www.osti.gov/biblio/1539875}, journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
issn = {1463-9076},
number = 37,
volume = 19,
place = {United States},
year = {2017},
month = {1}
}

Works referenced in this record:

2D materials and van der Waals heterostructures
journal, July 2016


Novel hetero-bilayered materials for photovoltaics
journal, March 2016


First-principles study of two-dimensional van der Waals heterojunctions
journal, February 2016


Emerging opportunities in the two-dimensional chalcogenide systems and architecture
journal, December 2016


Optoelectronic devices based on two-dimensional transition metal dichalcogenides
journal, April 2016


Investigation of novel crystal structures of Bi–Sb binaries predicted using the minima hopping method
journal, January 2016


Negative differential conductance in two-dimensional C-functionalized boronitrene
journal, September 2015


Prediction and control of spin polarization in a Weyl semimetallic phase of BiSb
journal, October 2016


Influence of transition metal doping on the electronic and optical properties of ReS 2 and ReSe 2 monolayers
journal, January 2017

  • Obodo, Kingsley Onyebuchi; Ouma, Cecil Napthaly Moro; Obodo, Joshua Tobechukwu
  • Physical Chemistry Chemical Physics, Vol. 19, Issue 29
  • https://doi.org/10.1039/C7CP03455E

Optical and Electronic Properties of Two-Dimensional Layered Materials
journal, January 2017


Strain-dependent electronic and magnetic properties of MoS2 monolayer, bilayer, nanoribbons and nanotubes
journal, January 2012


Outstanding mechanical properties of monolayer MoS2 and its application in elastic energy storage
journal, January 2013


Electronic stability and electron transport properties of atomic wires anchored on the MoS 2 monolayer
journal, January 2014


The electronic and optical properties of MoS 2(1−x) Se 2x and MoS 2(1−x) Te 2x monolayers
journal, January 2015


Stabilities and electronic properties of monolayer MoS 2 with one or two sulfur line vacancy defects
journal, January 2015


Li adsorption, hydrogen storage and dissociation using monolayer MoS 2 : an ab initio random structure searching approach
journal, January 2015


Tuning the electronic properties of Ti–MoS 2 contacts through introducing vacancies in monolayer MoS 2
journal, January 2015


Anomalous lattice vibrations of monolayer MoS 2 probed by ultraviolet Raman scattering
journal, January 2015


Temperature-controlled spin filter and spin valve based on Fe-doped monolayer MoS 2
journal, January 2016


Defect passivation induced strong photoluminescence enhancement of rhombic monolayer MoS 2
journal, January 2016


Adsorption of small inorganic molecules on a defective MoS 2 monolayer
journal, January 2017


Characteristics of lateral and hybrid heterostructures based on monolayer MoS 2 : a computational study
journal, January 2017


Anisotropic transport in 1T′ monolayer MoS 2 and its metal interfaces
journal, January 2017


Mobility engineering and a metal–insulator transition in monolayer MoS2
journal, June 2013


Effect of strain on electronic and thermoelectric properties of few layers to bulk MoS 2
journal, October 2014


Pressure-induced semiconducting to metallic transition in multilayered molybdenum disulphide
journal, May 2014


Single Layer Molybdenum Disulfide under Direct Out-of-Plane Compression: Low-Stress Band-Gap Engineering
journal, April 2015


Electronic and Magnetic Properties Modulated by Adsorption of 3d Transition Metal Atoms in Monolayer and Bilayer MoS2 Sheets
journal, March 2015


Electronic and magnetic properties of Co doped MoS2 monolayer
journal, April 2016


Functionalization of monolayer MoS2 by substitutional doping: A first-principles study
journal, August 2013


Manganese Doping of Monolayer MoS 2 : The Substrate Is Critical
journal, September 2015


Charge and magnetic states of Mn-, Fe-, and Co-doped monolayer MoS 2
journal, July 2014


Tuning the Magnetic Properties of MoS 2 Single Nanolayers by 3d Metals Edge Doping
journal, May 2016


Synthesis and Luminescence of Lanthanide Ions in Nanoscale Insulating Hosts
journal, October 1998


Carrier-dependent magnetic anisotropy of Gd-adsorbed graphene
journal, May 2016


Spin and orbital magnetic moments and spin anisotropy energies of light rare earth atoms embedded in graphene: A first-principles study
journal, January 2016


Energetic, electronic and optical properties of lanthanide doped TiO2: An ab initio LDA+U study
journal, May 2016


Inhomogeneous Electron Gas
journal, November 1964


Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965


Generalized Gradient Approximation Made Simple
journal, October 1996


Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems
journal, July 2013


Linear response approach to the calculation of the effective interaction parameters in the LDA + U method
journal, January 2005


Accurate projected augmented wave (PAW) datasets for rare-earth elements (RE=La–Lu)
journal, December 2014


GGA+U studies of the early actinide mononitrides and dinitrides
journal, November 2013


First-principles calculations for defects and impurities: Applications to III-nitrides
journal, April 2004


Large excitonic effects in monolayers of molybdenum and tungsten dichalcogenides
journal, September 2012


Characteristics of n- and p-type dopants in 1T-HfS2 monolayer
journal, December 2016


Tunable Dielectric Properties of Transition Metal Dichalcogenides
journal, July 2011


A first principle Comparative study of electronic and optical properties of 1H – MoS2 and 2H – MoS2
journal, August 2012


Optical properties of transition metal atom adsorbed graphene: A density functional theoretical calculation
journal, May 2015


Optical Spectrum of MoS 2 : Many-Body Effects and Diversity of Exciton States
journal, November 2013


Screening and many-body effects in two-dimensional crystals: Monolayer MoS 2
journal, June 2016


Emerging Photoluminescence in Monolayer MoS2
journal, April 2010


Tuning the electronic and optical properties of phosphorene by transition-metal and nonmetallic atom co-doping
journal, January 2016