Classifying the Electronic and Optical Properties of Janus Monolayers

Riis-Jensen, Anders C.; Deilmann, Thorsten; Olsen, Thomas

doi:10.1021/acsnano.9b06698

Cited by 113 publications

(97 citation statements)

References 51 publications

(95 reference statements)

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“…A less known class of 2D structures are the so-called TMD Janus monolayers with the chemical formula MXY * Corresponding author: ivca@dtu.dk [16]. Such layers can, at least in principle, be obtained by substitution of the chalcogen atoms on one side of a regular MX 2 monolayer, and examples include MoSSe, MoSTe, and WSSe, among which MoSSe was recently synthesized [17].…”

Section: Introductionmentioning

confidence: 99%

Band structure of MoSTe Janus nanotubes

Mikkelsen

Bölle

Thygesen

et al. 2021

Phys. Rev. Materials

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Section: Introductionmentioning

confidence: 99%

Band structure of MoSTe Janus nanotubes

Mikkelsen

Bölle

Thygesen

et al. 2021

Phys. Rev. Materials

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“…More than 1000 potential 2D materials were identified and 56 of these were predicted to have a magnetically ordered ground state. Another approach towards 2D materials discovery were based on the Computational 2D Materials Database (C2DB) [17][18][19] , which comprises more than 3700 2D materials that have been computationally scrutinized based on lattice decoration of existing prototypes of 2D materials. The C2DB presently contains 152 ferromagnets and 50 antiferromagnets that are predicted to be stable by DFT.…”

Section: Introductionmentioning

confidence: 99%

High-throughput computational screening for two-dimensional magnetic materials based on experimental databases of three-dimensional compounds

et al. 2020

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We perform a computational screening for two-dimensional (2D) magnetic materials based on experimental bulk compounds present in the Inorganic Crystal Structure Database and Crystallography Open Database. A recently proposed geometric descriptor is used to extract materials that are exfoliable into 2D derivatives and we find 85 ferromagnetic and 61 antiferromagnetic materials for which we obtain magnetic exchange and anisotropy parameters using density functional theory. For the easy-axis ferromagnetic insulators we calculate the Curie temperature based on a fit to classical Monte Carlo simulations of anisotropic Heisenberg models. We find good agreement with the experimentally reported Curie temperatures of known 2D ferromagnets and identify 10 potentially exfoliable 2D ferromagnets that have not been reported previously. In addition, we find 18 easy-axis antiferromagnetic insulators with several compounds exhibiting very strong exchange coupling and magnetic anisotropy.

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“…Recently, a structural modification has achieved an additional degree of freedom in TMD ML, causing out-of-plane asymmetry to form the so-called Janus ML 17 . This family has the general formula XMY and can be obtained by the substitution of one chalcogen atom of the single triple-layer 18 . Since X and Y are different chalcogen elements, the surfaces are expected to possess distinctive electronic behavior and different catalytic activity.…”

Section: Introductionmentioning

confidence: 99%

The effect of shape and size in the stability of triangular Janus MoSSe quantum dots

Paez-Ornelas

Ponce‐Pérez

Fernández-Escamilla

et al. 2021

Sci Rep

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Asymmetric Janus transition metal dichalcogenide MoSSe is a promising catalytic material due to the intrinsic in-plane dipole of its opposite faces. The atomic description of the structures observed by experimental techniques is relevant to tuning and optimizing its surface reaction processes. Furthermore, the experimentally observed triangular morphologies in MoSSe suggest that an analysis of the chemical environment of its edges is vital to understand its reactivity. Here we analyze the size-shape stability among different triangular structures-quantum- dots proposed from the ideal S(-1010) and Mo(10-10) terminations. Our stability analysis evidenced that the S–Se termination is more stable than Mo; moreover, as the size of the quantum dot increases, its stability increases as well. Besides, a trend is observed, with the appearance of elongated Mo-S/Se bonds at symmetric positions of the edges. Tersoff–Hamann scanning tunneling microscopy images for both faces of the stablest models are presented. Electrostatic potential isosurfaces denote that the basal plane on the S face of both configurations remains the region with more electron density concentration. These results point toward the differentiated activity over both faces. Finally, our study denotes the exact atomic arrangement on the edges of MoSSe quantum dots corresponding with the formation of S/Se dimers who decorates the edges and their role along with the faces as catalytic sites.

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Classifying the Electronic and Optical Properties of Janus Monolayers

Cited by 113 publications

References 51 publications

Band structure of MoSTe Janus nanotubes

Band structure of MoSTe Janus nanotubes

High-throughput computational screening for two-dimensional magnetic materials based on experimental databases of three-dimensional compounds

The effect of shape and size in the stability of triangular Janus MoSSe quantum dots

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