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Advances in Physics and Chemistry of Transition Metal Dichalcogenide Janus Monolayers: Properties, Applications, and Future Prospects

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Janus transition metal dichalcogenides (JTMDs) have garnered significant interest from the scientific community owing to their remarkable physical and chemical features. The existence of intrinsic dipoles makes them different from conventional transition metal dichalcogenides. These properties are useful in various potential applications, including energy storage, energy generation, and other electronic devices. The JTMDs are considered a hot topic in two dimensional (2D) materials research, making it necessary to understand their fundamental properties and potential use in various applications. This review covers the fundamental difference between Janus and conventional transition metal dichalcogenide‐based 2D materials. This discussion encompasses the characteristics of monolayer, bilayer, and multilayer materials, focusing on their structural stability, electronics properties, optical properties, piezoelectricity, and Rashba effects. The impact of external stimuli such as strain and electric field toward engineering the ground state properties of monolayer JTMDs is discussed. Additionally, various potential applications of Janus monolayers, including gas sensors, catalysis, electrochemical energy storage, thermoelectric, solar cells, and field effect transistors, are highlighted, emphasizing enhancing their performance. Finally, the prospects of Janus 2D materials for next‐generation electronic devices are highlighted.
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Advances in Physics and Chemistry of Transition Metal
Dichalcogenide Janus Monolayers: Properties, Applications,
and Future Prospects
Rajneesh Chaurasiya, Shubham Tyagi, Abhijeet J. Kale, Goutam Kumar Gupta,
Rajesh Kumar, and Ambesh Dixit*
Janus transition metal dichalcogenides (JTMDs) have garnered significant
interest from the scientific community owing to their remarkable physical and
chemical features. The existence of intrinsic dipoles makes them different from
conventional transition metal dichalcogenides. These properties are useful
in various potential applications, including energy storage, energy generation,
and other electronic devices. The JTMDs are considered a hot topic in two
dimensional (2D) materials research, making it necessary to understand their
fundamental properties and potential use in various applications. This review
covers the fundamental difference between Janus and conventional transition
metal dichalcogenide-based 2D materials. This discussion encompasses
the characteristics of monolayer, bilayer, and multilayer materials,
focusing on their structural stability, electronics properties, optical properties,
piezoelectricity, and Rashba effects. The impact of external stimuli such
as strain and electric field toward engineering the ground state properties
of monolayer JTMDs is discussed. Additionally, various potential applications
of Janus monolayers, including gas sensors, catalysis, electrochemical
energy storage, thermoelectric, solar cells, and field effect transistors, are
highlighted, emphasizing enhancing their performance. Finally, the prospects
of Janus 2D materials for next-generation electronic devices are highlighted.
1. Introduction
2D layered materials demonstrate van der Waals (vdW) inter-
actions between layers, accompanied by strong in-plane cova-
lent bonding. The isolation of one atom thin carbon layer, i.e.,
graphene, from bulk graphite in 2004 by Giem et al. led to the
R. Chaurasiya
Department of Electronics and Communication Engineering, Amrita
School of Engineering
Amrita Vishwa Vidyapeetham
Chennai, Tamil Nadu 601103, India
R. Chaurasiya, S. Tyagi, A. J. Kale
Department of Physics
Indian Institute of Technology
Jodhpur, Rajasthan 342030, India
The ORCID identification number(s) for the author(s) of this article
can be found under https://doi.org/10.1002/adts.202400854
DOI: 10.1002/adts.202400854
enrichment of the 2D materials field.[1]
Graphene, a sp2-bonded carbon layer,
possesses extraordinary electrical, ther-
moelectric, optical, electronic, and energy
storage properties useful for various
applications.[2–4]The work on graphene
motivated the development of numerous
elemental 2D materials, such as silicene,
phosphorene, and germanene, together
with numerous multielement monolayers,
such as boron nitride and zinc oxide.[5,6]
These 2D materials have unique layer-
dependent properties distinct from bulk
materials. The semi-metallic nature of
graphene has limited its utilization in
certain applications where a bandgap is
required.[7]Numerous efforts aimed at
opening the bandgap of graphene, but it
eventually degraded or limited its physical
properties.[8]In recent years, numerous
2D materials, particularly transition metal
dichalcogenides (TMDs), have been exten-
sively investigated both experimentally and
computationally for targeted applications
including sensors, solar cells, photodetec-
tors, batteries, supercapacitors, field-effect
transistors, lasers, catalysis, and light-emitting diodes.[9,10]
Figure 1illustrates the crystal structure and electrical bandgap
of some 2D materials.
2D TMDs exhibit graphene-like few atomic thick honeycomb
structures, which are nearly transparent and highly flexible.[11]
The electronic properties of 2D TMDs depend on the transition
G. K. Gupta
Department of Electronics and Communication Engineering
National Institute of Technology Agartala
Agartala 799046, India
R. Kumar
Department of Electrical Engineering and Computer Science
University of Arkansas
Fayetteville, AR 72701, USA
A. Dixit
Department of Physics and Rishabh Centre for Research and Innovation
in Clean Energy
Indian Institute of Technology
Jodhpur, Rajasthan 342030, India
E-mail: ambesh@iitj.ac.in
Adv. Theory Simul. 2025,8, 2400854 © 2024 Wiley-VCH GmbH
2400854 (1 of 27)
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2D Janus Transition Metal Dichalcogenides (TMDs) have attracted much interest due to their exciting quantum properties arising from their unique two‐faced structure, broken‐mirror symmetry, and consequent colossal polarization field within the monolayer. While efforts are made to achieve high‐quality Janus monolayers, the existing methods rely on highly energetic processes that introduce unwanted grain‐boundary and point defects with still unexplored effects on the material's structural and excitonic properties Through high‐resolution scanning transmission electron microscopy (HRSTEM), density functional theory (DFT), and optical spectroscopy measurements; this work introduces the most encountered and energetically stable point defects. It establishes their impact on the material's optical properties. HRSTEM studies show that the most energetically stable point defects are single (VS and VSe) and double chalcogen vacancy (VS −VSe), interstitial defects (Mi), and metal impurities (MW) and establish their structural characteristics. DFT further establishes their formation energies and related localized bands within the forbidden band. Cryogenic excitonic studies on h‐BN‐encapsulated Janus monolayers offer a clear correlation between these structural defects and observed emission features, which closely align with the results of the theory. The overall results introduce the defect genome of Janus TMDs as an essential guideline for assessing their structural quality and device properties.
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2D Janus monolayers exhibit nanoscale asymmetric surface organization along the out-of-plane direction and have recently emerged as a class of 2D materials. In this work, we investigate the energetic, electronic, and optical properties of the vertical van der Waals stack between WSSe and silicene monolayers based on first-principles calculations. The Janus/silicene interface formation is driven by an exothermic process, and charge transfer from the silicene to the Janus monolayer is observed. The intrinsic properties of silicene and Janus are preserved despite the stacking of the parts. The Bethe–Salpeter equation (BSE) was used to understand the contact influence on the optical absorption spectrum of the vertical interface. Our findings reveal that the power conversion energy (PCE) of the heterostructure is boosted 2.42 times higher than that of the Janus monolayer. Thus, due to its PCE and transparent electrical contact, the heterojunction is a promising candidate for use as a photovoltaic device compared to its counterparts.
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Memory devices with sensitivity, selectivity, and operation voltage towards the gases are rarely reported for artificial olfactory sensors. Additionally, there are no reports available on the atomistic aspects of artificial olfactory sensors. This study reports an atomistic simulation of monoclinic‐ZrO2 (m‐ZrO2). The impact of external electric field on the formation of the oxygen vacancies are evaluated by considering the different directions of electric field. Furthermore, it is conducted nudged elastic band calculations which showed a decrease in the migration barrier energy with an increase in the electric field for all considered directions. Moreover, it is simulated the memristor device (Ta/m‐ZrO2/Pt) and investigated the impact of oxygen vacancies on electrical conductivity by considering oxygen vacancies at different locations in m‐ZrO2. Finally, it is evaluated the possibility of using the m‐ZrO2 based memristor device for an artificial olfactory sensor by studying the gas sensing properties of the (111) surface of m‐ZrO2. The pristine structure exhibits low sensitivity towards toxic molecules (CO2, CO, NH3, and NO2), while the sensing performance is significantly enhanced on the oxygen vacancy rich surface. These atomistic simulation results provide an atomic level understanding of the Ta/m‐ZrO2/Pt device and suggest the potential for it to be use as an artificial olfactory sensor.
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Janus transition metal dichalcogenides hold great promise for achieving highly efficient solar cells. Therefore, the MoXY and WXY (X, Y = S, Se, Te; X ≠ Y) monolayers are examined using first‐principles calculations to identify candidates with direct bandgap. A systematic analysis in terms of the interface stacking and composition of bilayers constructed of these monolayers is performed. Out of the 40 studied cases, 12 cases exhibit a direct bandgap with type‐II band alignment and therefore are explored in detail. It is discovered that the composition (for the same stacking) can strongly enhance the power conversion efficiency, while the stacking (for the same composition) has minor effects.
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The distinctive physical characteristics and wide range of potential applications in optoelectronic and photovoltaic devices have ignited significant interest in two-dimensional materials. Intensive research attention has been focused on Janus transition metal dichalcogenides due to their unique properties resulting from symmetry disruption and their potential in photocatalysis applications. Motivated by the current fascination with Janus TMD heterostructures, we conducted first-principles calculations to examine the stability, electronic, and optical properties of monolayers consisting of ZrSSe, SnSSe, and the ZrSSe/SnSSe heterostructure. The results indicate that the Janus ZrSSe/SnSSe heterostructure exhibits a structural and mechanical stability. Using the HSE06 functional, the ZrSSe/SnSSe heterostructure shows an indirect band gap of 1.20 eV, and band edge analysis reveals a type-II band alignment. The potential for photo/electrocatalysis in the ZrSSe/SnSSe heterostructure for water splitting or generating reactive oxygen species (ROS) has been explored, and it was found that the oxygen evolution reaction (OER) can spontaneously activate in acidic (pH = 0) media under light irradiation, with a potential of U = 1.82 eV. Additionally, the ZrSSe/SnSSe heterostructure exhibits strong light absorption across a wide range, from visible light to the ultraviolet region, at various levels. These findings open up possibilities for the application of ZrSSe/SnSSe-based materials in optoelectronic devices.
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Industrial emissions, environmental monitoring, and medical fields have put forward huge demands for high-performance and low power consumption sensors. Two-dimensional quasicrystal (2D QC) nanosheets of metallic multicomponent Al70Co10Fe5Ni10Cu5 have emerged as a promising material for gas sensors due to their excellent catalytic and electronic properties. Herein, we demonstrate highly sensitive and selective NO2 sensors developed by low-cost and scalable fabrication techniques using 2D QC nanosheets and α-Fe2O3 nanoparticles. The sensitivity (ΔR/R%) of the optimal amount of 2D QC nanosheet-loaded α-Fe2O3 sensor was 32%, which is significantly larger about 3.5 times than bare α-Fe2O3 sensors for 1 ppm of NO2 at 150 °C operating temperature. The sensors exhibited p-type conduction, and resistance was reduced when exposed to NO2, an oxidizing gas. The enhanced sensing characteristics are a result of the formation of nanoheterojunctions between 2D QC and α-Fe2O3, which improved the charge transport and provided a large sensing signal. In addition, the heterojunction sensor demonstrated excellent NO2 selectivity over other oxidizing and reducing gases. Furthermore, density functional theory calculation examines the adsorption energy and charge transfer between NO2 molecules on the α-Fe2O3(110) and QC/α-Fe2O3(110) heterostructure surfaces, which coincides well with the experimental results.