Two-Dimensional Transition Metal Dichalcogenides: A Theory and Simulation Perspective

Chemical Reviews, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 2, 2025

Two-dimensional transition metal dichalcogenides (2D TMDs) are a promising class of functional materials for fundamental physics explorations and applications in next-generation electronics, catalysis, quantum technologies, energy-related fields. Theory simulations have played pivotal role recent advancements, from understanding physical properties discovering new to elucidating synthesis processes designing novel devices. The key has been developments ab initio theory, deep learning, molecular dynamics, high-throughput computations, multiscale methods. This review focuses on how theory contributed progress 2D TMDs research, particularly twisted moiré-based TMDs, predicting exotic phases TMD monolayers heterostructures, nucleation growth synthesis, comprehending electron transport characteristics different contacts potential devices based heterostructures. notable achievements provided by highlighted, along with the challenges that need be addressed. Although demonstrated prototype created, we conclude highlighting research areas demand most attention simulation might address them aid attaining true toward commercial device realizations.

Language: Английский

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2D Van Der Waals Ferroelectric Materials and Devices for Neuromorphic Computing

Small, Journal Year: 2025, Volume and Issue: unknown

Published: March 24, 2025

Abstract 2D van der Waals (vdW) ferroelectric materials are emerging as transformative components in modern electronics and neuromorphic computing. The atomic‐scale thickness, coupled with robust properties seamless integration into vdW engineering, offers unprecedented opportunities for the development of high‐performance low‐power devices. Notably, devices excel enabling multistate storage functionalities emulating synapses or retinas, positioning them prime candidates next‐generation in‐sensor‐and‐memory units. Despite ongoing challenges such scalability, material stability, uniformity, rapid interdisciplinary advancements advancing nanofabrication processes driving field forward. This review delves fundamental principles ferroelectricity, highlights typical materials, examines key device structures along their applications non‐von Neumann architecture By providing an in‐depth overview, this work underscores potential to revolutionize future electronics.

Language: Английский

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Dielectric properties of ferrielectric anthracene-like nanostructure: Monte Carlo study

Solid State Communications, Journal Year: 2024, Volume and Issue: 397, P. 115797 - 115797

Published: Dec. 10, 2024

Language: Английский

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Optical Detection of Sliding Ferroelectric Switching in hBN with a WSe₂ Monolayer

Nano Letters, Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 17, 2024

When two BN layers are stacked in parallel an AB or BA arrangement, a spontaneous out-of-plane electric polarization arises due to charge transfer the B-N bonds. The ferroelectric switching from (or AB) can be achieved with relatively small field through in-plane sliding of one atomic layer over other. However, optical detection such hBN has not yet been demonstrated. In this study, we utilize adjacent WSe

Language: Английский

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Oxygen‐Doped 2D In₂Se₃ Nanosheets with Extended In‐Plane Lattice Strain for Highly Efficient Piezoelectric Energy Harvesting

Advanced Science, Journal Year: 2024, Volume and Issue: unknown

Published: Nov. 26, 2024

Abstract With the emergence of electromechanical devices, considerable efforts have been devoted to improving piezoelectricity 2D materials. Herein, an anion‐doping approach is proposed as effective way enhance α‐In 2 Se 3 nanosheets, which has a rare asymmetric structure in both in‐plane and out‐of‐plane directions. As O plasma treatment gradually substitutes selenium with oxygen, it changes crystal structure, creating larger lattice distortion and, thus, extended dipole moment. Prior treatment, extension deliberately maximized lateral direction by imposing situ tensile strain during exfoliation process for preparing nanosheets. Combining doping engineering substantially enhances piezoelectric coefficient energy conversion. result, optimal harvester 0.9% 10 min exposure achieves highest harvesting values ≈13.5 nA ≈420 µW cm −2 under bending operation, outperforming all previously reported Theoretical estimation structural polarization gradual oxygen substitution supports observed dependence performance.

Language: Английский

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Anisotropic transport and ferroelectric polarization of van der Waals heterostructure for multistate nonvolatile memory

Physical Review Applied, Journal Year: 2024, Volume and Issue: 22(6)

Published: Dec. 3, 2024

The demand for high-density memory drives the development of multistate nonvolatile devices. However, switching to an assigned intermediate state requires additional steps in memories such as ferroelectric tunnel junctions (FTJs). Here, we design in-plane FTJs by utilizing control metal-semiconductor transition \ensuremath{\alpha}-tellurene$/{\mathrm{In}}_{2}{\mathrm{Se}}_{3}$ van der Waals heterostructures. electroresistance ratio exhibits more pronounced differences two transport directions with increase channel length, and it can remain above 5 \ifmmode\times\else\texttimes\fi{} ${10}^{4}$% at low bias voltage. Furthermore, synergistic anisotropic polarization induce four independent storage states, enabling direct between states without requiring erasing step. This work simplifies operations offers alternative approach implementing memory.

Language: Английский

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