Tuning the Magnetic and Electronic Properties of Janus MoSSe Nanoribbon by Edge Modification: A First‐Principles Study

Zheng, Fangfang; Guo, Wei; Sun, Shuang; Xiang, Yu‐Tao

doi:10.1002/pssb.201900106

Cited by 8 publications

(7 citation statements)

References 70 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Interestingly, monolayer Janus MoSSe has a direct optical gap (∼1.68 eV), which can be tuned in a multilayer Janus MoSSe by an external strain, number of layers, interlayer coupling, and stacking combinations. 11 Moreover, the dipole moment and the spin splitting can be modified by varying the staking combination of MoSSe layers 12 and therefore opens the spectrum of applications, including ultrathin photovoltaic to photocatalytic water splitting. 13 Further, various external stimuli have been applied to generate, monitor, and manipulate energy band splitting.…”

mentioning

confidence: 99%

Unravelling Rashba-Dresselhaus Splitting Assisted Magneto-Photoelectrochemical Water Splitting in Asymmetric MoSSe-GaN Heterostructures

Ghosh

Roy

Maitra

et al. 2022

J. Phys. Chem. Lett.

View full text Add to dashboard Cite

Among two-dimensional (2D) materials, asymmetric Janus structures (MoSSe, WSSe) have many exciting properties, such as out-of-plane piezoelectricity, spatial isolation of charge carriers, and strong spin−orbit coupling (SOC), resulting in a significant Rashba effect. However, the experimental validation to utilize SOC along with advanced optical properties for catalytic applications remains unexplored. Herein, for the first time, we demonstrate a proof-of-concept for spin-manipulated photo-electrochemical water splitting using Janus MoSSe/GaN heterostructures under an external low magnetic field. Further, the activation with delaminated 2D-MXene (Ti 3 C 2 T x /MoSSe/GaN) for efficient electron channeling manifests ∼1.37 times photocurrent enhancement and ∼1.50-fold enhancement in product (H 2 /O 2 ) formation under a low applied magnetic field (0.4 T). The external magnetic field supports spin manipulation even under unpolarized light by a spin-to-charge conversion in Janus MoSSe/GaN heterostructures. Density functional theory simulations were performed to understand the role of the Rashba-Dresselhaus effect for efficient charge transport.

show abstract

mentioning

confidence: 99%

Unravelling Rashba-Dresselhaus Splitting Assisted Magneto-Photoelectrochemical Water Splitting in Asymmetric MoSSe-GaN Heterostructures

Ghosh

Roy

Maitra

et al. 2022

J. Phys. Chem. Lett.

View full text Add to dashboard Cite

show abstract

“…In the case of the CrSe monolayer, it is a typically ferromagnetic metal and the T C is about 280 K. The widespread application in electric devices has been highly limited by the metal character of the CrSe monolayer. It is well known that the chemical edge modification is an effective way to change the magnetic and electronic properties of the 2D monolayer . Is it possible to transform the CrSe monolayer from a ferromagnetic metal into a ferromagnetic semiconductor without decreasing the T C by chemical edge modification?…”

Section: Resultsmentioning

confidence: 99%

“…It is well known that the chemical edge modification is an effective way to change the magnetic and electronic properties of the 2D monolayer. 40 Is it possible to transform the CrSe monolayer from a ferromagnetic metal into a ferromagnetic semiconductor without decreasing the T C by chemical edge modification? Basing on this idea, we consider some functional groups, i.e., F, H, and O, that usually adsorbed on the surface of the CrSe monolayer during the CVD process.…”

Section: ■ Computational Detailsmentioning

confidence: 99%

Transformation of CrSe Monolayers into Room-Temperature Half Metals via Chemical Edge Modification

Wang

Zheng

et al. 2021

J. Phys. Chem. C

View full text Add to dashboard Cite

The pristine 2D CrSe monolayer possesses obvious ferromagnetic (FM) metal properties at temperatures below 280 K. Some chemical groups, such as F, H, and O, are unavoidably adsorbed on the surfaces of the 2D materials in the chemical vapor depositiongrown process. In this work, we systematically study the electronic and magnetic properties of 2D CrSe monolayer derivations by first principles calculation. This indicates that CrSe monolayer derivations are transformed into FM half metals when Cr1 atoms are unilaterally saturated with F, H, and O chemical groups. Meanwhile, both of the surfaces are saturated with chemical groups (i.e., −H and −O), and the FM half metal character is also maintained in this case. More importantly, the Curie temperature of the CrSe monolayer derivations is enhanced to as high as ∼530 K by Monte Carlo simulations. Thus, our results show that the CrSe derivation monolayers have great potential application in the spintronics industry.

show abstract

“…Normally, O atoms are selected to passivate the edge Mo and W atoms and H for S and Se atoms. [ 37,68 ] For convenience, we use an integer parameter N to illustrate the width of nanoribbons, where N is the number of atomic lines along the edge direction, as shown in Figure 1a. The axial strain is simulated by variation the lattice constant along the ribbon's direction ( a direction) as η = ( a − a 0 )/ a 0 , where a and a 0 are the strained and the unstrained lattice constants, respectively.…”

Section: Theoretical Methods and Modelingmentioning

confidence: 99%

“…[ 26,32,33 ] Moreover, due to the structural specificity of 1D material, many methods have been proposed to tune their properties, such as doping, defects, absorption, strain and external electric field, as well as chirality and edges. [ 25,34–37 ]…”

Section: Introductionmentioning

confidence: 99%

The Strain and Electric Field Effects on the Electronic and Optical Properties of Armchair MoSSe/WSSe Superlattice Nanoribbon: A First‐Principles Study

Guo

Sun

et al. 2020

Physica Status Solidi (b)

Self Cite

View full text Add to dashboard Cite

The electronic and optical properties of armchair Janus MoSSe/WSSe superlattice nanoribbons (A‐JSLNRs) under strain and electric field are studied by first‐principles calculations. The bandgap of A‐JSLNRs can be dramatically modulated by axial strain and transverse electric field. The optical absorption edge shows an obvious red‐shift trend with the increasing strain, and the absorption peak for the visible light will be enhanced significantly as strain decreases from 8% to −8%. The general rule for the change of the bandgap and the optical absorption tuned by strain is explained well according to the different changes of near‐band‐edge states. Moreover, the transverse electric field will induce a semiconductor–metal transition to the A‐JSLNRs. Based on the results, the electronic bandgap and optical properties of A‐JSLNRs shows sensitivity to the applied strain and external electric field, which can be used to effectively tune the properties of A‐JSLNRs to make them suitable for optoelectronic applications.

show abstract

Tuning the Magnetic and Electronic Properties of Janus MoSSe Nanoribbon by Edge Modification: A First‐Principles Study

Cited by 8 publications

References 70 publications

Unravelling Rashba-Dresselhaus Splitting Assisted Magneto-Photoelectrochemical Water Splitting in Asymmetric MoSSe-GaN Heterostructures

Unravelling Rashba-Dresselhaus Splitting Assisted Magneto-Photoelectrochemical Water Splitting in Asymmetric MoSSe-GaN Heterostructures

Transformation of CrSe Monolayers into Room-Temperature Half Metals via Chemical Edge Modification

The Strain and Electric Field Effects on the Electronic and Optical Properties of Armchair MoSSe/WSSe Superlattice Nanoribbon: A First‐Principles Study

Contact Info

Product

Resources

About