Recent advances in low-dimensional Janus materials: theoretical and simulation perspectives

Yin, Wen-Jin; Tan, Huajian; Ding, Peijia; Wen, Bo; Li, Xibo; Teobaldi, Gilberto; Liu, Limin

doi:10.1039/d1ma00660f

Cited by 41 publications

(32 citation statements)

References 118 publications

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“…Interest in these materials stems from the difference in the chalcogen atoms within the individual monolayer. This difference results in a broken symmetry and, as a result, a permanent, temperature-independent dipole moment, 20,21 causing a colossal built-in electric field, 22 ferroelectric properties, and Rashba spin splitting due to spin−orbit coupling. 20 Although the second-order nonlinear response of TMD monolayers (MX 2 , space group P6m2 (#187); point group D 3h ) have been studied experimentally and theoretically, 23−25 there has been little research into the nonlinear response for Janus TMD monolayers.…”

Section: ■ Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Angular Dependence of the Second-Order Nonlinear Optical Response in Janus Transition Metal Dichalcogenide Monolayers

Pike

Pachter

2022

J. Phys. Chem. C

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With advances in the growth of Janus transition metal dichalcogenide (TMD) monolayers and potential applications for materials with a permanent dipole moment, we investigate the electronic, linear, and second-order nonlinear optical properties of Janus TMDs using first-principles calculations. We compare our results to available experimental measurements, finding relatively good agreement. We find the appearance of Rashba spin splitting and the mixing of the second-order nonlinear susceptibility components in Janus TMD monolayers contrary to their TMD monolayer counterparts. While the Rashba effect is small, it does modify the electronic band structure near Γ, making Janus TMDs potentially useful for spintronic applications. In analyzing the mixing of the nonlinear optical susceptibility components, which depend on the angular orientation of the experimental setup and the frequency of the measurement, we find enhancement of the effective nonlinear susceptibility. Our elucidation of the susceptibility components of Janus TMD monolayers as dependent on the angular orientation in an experimental setup provides an understanding and interpretation of the second-order nonlinear response.

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Section: ■ Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Angular Dependence of the Second-Order Nonlinear Optical Response in Janus Transition Metal Dichalcogenide Monolayers

Pike

Pachter

2022

J. Phys. Chem. C

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“…Recently, new types of two-dimensional monolayers, the so-called Janus structures, were proposed as promising nanomaterials in photocatalytic water-splitting reactions [ 15 , 16 ]. The main feature of these nanomaterials is the presence of two inequivalent surfaces, leading to the appearance of additional dipole moments in the transverse direction [ 17 ].…”

Section: Introductionmentioning

confidence: 99%

Raman Spectroscopy of Janus MoSSe Monolayer Polymorph Modifications Using Density Functional Theory

2022

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Two-dimensional transition metal dichalcogenides (TMDs) with Janus structures are attracting increasing attention due to their emerging superior properties in breaking vertical mirror symmetry when compared to conventional TMDs, which can be beneficial in fields such as piezoelectricity and photocatalysis. The structural investigations of such materials, along with other 2D materials, can be successfully carried out using the Raman spectroscopy method. One of the key elements in such research is the theoretical spectrum, which may assist in the interpretation of experimental data. In this work, the simulated Raman spectrum of 1H-MoSSe and the predicted Raman spectra for 1T, 1T’, and 1H’ polymorph modifications of MoSSe monolayers were characterized in detail with DFT calculations. The interpretation of spectral profiles was made based on the analysis of the lattice dynamics and partial phonon density of states. The presented theoretical data open the possibility of an accurate study of MoSSe polymorphs, including the control of the synthesized material quality and the characterization of samples containing a mixture of polymorphs.

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“…Current research has been moving towards the new configuration development of heterostructured materials with increasingly complex structures to maximize their properties. Thus, the heterostructured materials by definition are usually based on the combination of two or more components to form composite structures, which can also be classified into decorated (or open-shell), core-shell, yolk-shell and Janus-like structures according to their configurations exhibit superior physical properties [434][435][436][437][438][439][440][441][442][443][444][445][446][447][448].…”

Section: One-dimensional (1d) Materialsmentioning

confidence: 99%

An overview into advantages and applications of conventional and unconventional hydro(solvo)thermal approaches for novel advanced materials design

Conti

Dey

Pottker

et al. 2022

Preprint

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The hydro(solvo)thermal approaches due to their simplicity and relatively low cost have attracted great attention to novel advanced materials processing with controlled particle sizes and well-defined morphologies, including the desirable obtaining of diverse metastable phases. Furthermore, in this case, such advanced materials obtained by this strategy generally have a high crystallinity structure as the main characteristic, which is interesting for a wide range of technological applications of high performance. This critical review presents the recent progress and challenges in conventional and unconventional hydro(solvo)thermal synthesis of novel advanced materials with desirable functionality and outstanding physicochemical properties designed using such methods. Finally, in this perspective, we believe that this detailed knowledge of the effect of processing parameters and as they will affect the prepared materials structure-composition-morphology is a key step to providing new chemical insights for the rational advanced materials design.

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Recent advances in low-dimensional Janus materials: theoretical and simulation perspectives

Abstract: Owing to highly peculiar properties such as tunable electronic band gaps and coexistence of Rashba, excitonic and piezoelectric effects, low-dimensional Janus transition metal chalcogenides (TMDs) have received growing attention across...

Cited by 41 publications

References 118 publications

Angular Dependence of the Second-Order Nonlinear Optical Response in Janus Transition Metal Dichalcogenide Monolayers

Angular Dependence of the Second-Order Nonlinear Optical Response in Janus Transition Metal Dichalcogenide Monolayers

Raman Spectroscopy of Janus MoSSe Monolayer Polymorph Modifications Using Density Functional Theory

An overview into advantages and applications of conventional and unconventional hydro(solvo)thermal approaches for novel advanced materials design

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