Exploring the Structural Stability, Electronic and Thermal Attributes of synthetic 2D Materials and their Heterostructures

Abstract

Based on first-principles calculations, we have investigated the structural stability, electronic structures, and thermal properties of the monolayer XSi2N4 (X= Ti, Mo, W) and their lateral (LH) and vertical heterostructures (VH). We find that these heterostructures are energetically and dynamically stable due to high cohesive and binding energies, and no negative frequencies in the phonon spectra. The XSi2N4 (X= Ti, Mo, W) monolayers, the TiSi2N4/MoSi2N4-LH, MoSi2N4/WSi2N4-LH, and MoSi2N4/WSi2N4-VH possess a semiconducting nature with an indirect band gap ranging from 0.30 to 2.60 eV. At room temperature, the Cv values are found to be between 100 and 416 J/K.mol for the monolayers and their heterostructures, suggesting the better ability to retain heat with respect to transition metal dichalcogenides. Our study unveils the excellent attributes of XSi2N4 2D monolayers and their heterostructures, proposing them as potential candidates in nanoelectronics and thermoelectric applications.

References in corpus (17)

• Electric Field Effect in Atomically Thin Carbon Films
• Two-Dimensional Gas of Massless Dirac Fermions in Graphene
• Atomically thin MoS2: A new direct-gap semiconductor
• Experimental Observation of Quantum Hall Effect and Berry's Phase in Graphene
• Quantum Spin Hall Effect and Topological Field Effect Transistor in Two-Dimensional Transition Metal Dichalcogenides
• Light-emitting diodes by bandstructure engineering in van der Waals heterostructures
• Polarity Reversed Robust Carrier Mobility in Monolayer MoS2 Nanoribbons
• Phase coexistence and metal-insulator transition in few-layer phosphorene: A computational study
• Topological Phases in Two-Dimensional Materials: A Brief Review
• MoSi2N4 single-layer: a novel two-dimensional material with outstanding mechanical, thermal, electronic, optical, and photocatalytic properties
• Large current modulation in exfoliated-graphene/MoS2/metal vertical heterostructures
• Strain-induced semiconductor to metal transition in MA2Z4 bilayers
• Semiconductor-to-metal transition in bilayer MoSi${}_2$N${}_4$ and WSi${}_2$N${}_4$ with strain and electric field
• Tunable spin polarization and electronic structure of bottom-up synthesized MoSi${}_2$N${}_4$ materials
• Designing three-dimensional flat bands in nodal-line semimetals
• Coupling charge and topological reconstructions at polar oxide interfaces
• Structural transition, metallization and superconductivity in quasi 2D layered PdS${}_2$ under compression

Cited by in corpus (5)

• Emergence of Rashba splitting and spin-valley properties in Janus MoGeSiP2As2 and WGeSiP2As2 monolayers
• Correlation-driven topological transition in Janus VSiGeP2As2
• Fast electrically switchable large gap quantum spin Hall states in MGe${}_2$Z${}_4$
• Photonics in Flatland: Challenges and Opportunities for Nanophotonics with 2D Semiconductors
• Strain Modulated Electronic and Optical Properties of Laterally Stitched MoSi2N4/XSi2N4 (X=W, Ti) 2D Heterostructures